Urofollitropin

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Also known as: Urofollitropin, (2r)-1-[(4s,7s,10s,16r,19s)-19-amino-7-(2-amino-2-oxoethyl)-13-[(2r)-butan-2-yl]-10-[(1s)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-n-[(2r)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide, 26995-91-5, (4-threonine)oxytocin, 4-(l-threonine)oxytocin, 1,2-dithia-5,8,11,14,17-penaazacycloeicosane, cyclic peptide deriv.

Molecular Formula

C₄₂H₆₅N₁₁O₁₂S₂

Molecular Weight

980.2 g/mol

InChI Key

ZDRRIRUAESZNIH-JLSAMJFVSA-N

A protein extract of human menopausal urine in which LUTEINIZING HORMONE has been partially or completely removed. Urofollitropin represents FOLLICLE STIMULATING HORMONE from the urine.

1 2D Structure

Urofollitropin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-1-[(4S,7S,10S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

2.1.2 InChI

InChI=1S/C42H65N11O12S2/c1-6-21(4)33-40(63)52-34(22(5)54)41(64)49-28(16-31(44)56)37(60)50-29(19-67-66-18-25(43)35(58)47-27(38(61)51-33)15-23-9-11-24(55)12-10-23)42(65)53-13-7-8-30(53)39(62)48-26(14-20(2)3)36(59)46-17-32(45)57/h9-12,20-22,25-30,33-34,54-55H,6-8,13-19,43H2,1-5H3,(H2,44,56)(H2,45,57)(H,46,59)(H,47,58)(H,48,62)(H,49,64)(H,50,60)(H,51,61)(H,52,63)/t21-,22+,25-,26-,27-,28+,29-,30-,33?,34+/m1/s1

2.1.3 InChI Key

ZDRRIRUAESZNIH-JLSAMJFVSA-N

2.1.4 Canonical SMILES

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)C(C)O

2.1.5 Isomeric SMILES

CC[C@@H](C)C1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CSSC[C@H](C(=O)N[C@@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@@H]3C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)[C@H](C)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Bravelle

2. Fertinex

3. Follicle Stimulating Hormone, Human Urine

4. Follicle-stimulating Hormone, Human Urine

5. Follitrin

6. High Purity, Metrodin

7. Human Fsh, Urinary

8. Metrodin

9. Metrodin High Purity

10. Metrodin Hp

11. Neo Fertinorm

12. Urinary Human Fsh

13. Urofollitropin

2.2.2 Depositor-Supplied Synonyms

1. Urofollitropin

2. (2r)-1-[(4s,7s,10s,16r,19s)-19-amino-7-(2-amino-2-oxoethyl)-13-[(2r)-butan-2-yl]-10-[(1s)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-n-[(2r)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

3. 26995-91-5

4. (4-threonine)oxytocin

5. 4-(l-threonine)oxytocin

6. 1,2-dithia-5,8,11,14,17-penaazacycloeicosane, Cyclic Peptide Deriv.

2.3 Create Date

2014-05-24

3 Chemical and Physical Properties

Molecular Formula	C₄₂H₆₅N₁₁O₁₂S₂
Molecular Weight	980.2 g/mol
XLogP3	-1.5
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	15
Exact Mass	979.42555890 g/mol
Monoisotopic Mass	979.42555890 g/mol
Topological Polar Surface Area	427 Å²
Heavy Atom Count	67
Formal Charge	0
Complexity	1790
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1