CAS 54201-84-2

1 2D Structure

CAS 54201-84-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8S,13S,14S,17R)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol

2.1.2 InChI

InChI=1S/C24H34O5/c1-21-8-5-18-17-6-9-23(28-13-14-29-23)15-16(17)3-4-19(18)20(21)7-10-24(21,25)22(2)26-11-12-27-22/h5,19-20,25H,3-4,6-15H2,1-2H3/t19-,20+,21+,24-/m1/s1

2.1.3 InChI Key

VTRLTZGPHRKHDY-MDAIXWLXSA-N

2.1.4 Canonical SMILES

CC12CC=C3C(C1CCC2(C4(OCCO4)C)O)CCC5=C3CCC6(C5)OCCO6

2.1.5 Isomeric SMILES

C[C@]12CC=C3[C@H]([C@@H]1CC[C@@]2(C4(OCCO4)C)O)CCC5=C3CCC6(C5)OCCO6

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 54201-84-2

2. 3,20-bis(ethylenedioxy)-19-norpregna-5(10),9(11)-dien-17-ol

3. Schembl544778

4. Zinc34463497

5. Akos025401802

6. Ac-25767

7. A902132

8. 17-hydroxy-19-norpregna-5(10),9(11)-diene-3,20-dione 3,20-bis(ethylene Acetal)

9. (8s,13s,14s,17r)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₄O₅
Molecular Weight	402.5 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	402.24062418 g/mol
Monoisotopic Mass	402.24062418 g/mol
Topological Polar Surface Area	57.2 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	772
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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