Novolimus

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Also known as: 7-o-demethylsirolimus, 16-o-demethylrapamycin, Rapamycin, 7-o-demethyl-, Cj-12263, 7-o-demethyl rapamycin, 2719uahua8

Molecular Formula

C₅₀H₇₇NO₁₃

Molecular Weight

900.1 g/mol

InChI Key

ZHYGVVKSAGDVDY-QQQXYHJWSA-N

FDA UNII

2719UAHUA8

(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,30-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0,]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is a natural product found in Actinoplanes with data available.

1 2D Structure

Novolimus

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,30-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

2.1.2 InChI

InChI=1S/C50H77NO13/c1-29-15-11-10-12-16-30(2)40(53)27-37-20-18-35(7)50(60,64-37)47(57)48(58)51-22-14-13-17-38(51)49(59)63-42(32(4)25-36-19-21-39(52)43(26-36)61-8)28-41(54)31(3)24-34(6)45(56)46(62-9)44(55)33(5)23-29/h10-12,15-16,24,29,31-33,35-40,42-43,45-46,52-53,56,60H,13-14,17-23,25-28H2,1-9H3/b12-10+,15-11+,30-16+,34-24+/t29-,31-,32-,33-,35-,36+,37+,38+,39-,40+,42+,43-,45-,46+,50-/m1/s1

2.1.3 InChI Key

ZHYGVVKSAGDVDY-QQQXYHJWSA-N

2.1.4 Canonical SMILES

CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)O

2.1.5 Isomeric SMILES

C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)O

2.2 Other Identifiers

2.2.1 UNII

2719UAHUA8

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 7-o-demethylsirolimus

2. 16-o-demethylrapamycin

3. Rapamycin, 7-o-demethyl-

4. Cj-12263

5. 7-o-demethyl Rapamycin

6. 2719uahua8

7. 7-o-demethyl Cypher

8. 7-o-demethylrapamycin

9. 16-o-demethylsirolimus

10. N-929-89b

11. 151519-50-5

12. 7-o-demethyl Rapammune

13. Novolimus (80%)

14. Unii-2719uahua8

15. Schembl7715643

16. Chembl3544688

17. 7-o-demethyl Rapamycin (~80%)

18. Cj12263

19. Cj 12263

20. Hy-123691

21. Cs-0084352

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₅₀H₇₇NO₁₃
Molecular Weight	900.1 g/mol
XLogP3	5.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	5
Exact Mass	899.53949151 g/mol
Monoisotopic Mass	899.53949151 g/mol
Topological Polar Surface Area	206 Å²
Heavy Atom Count	64
Formal Charge	0
Complexity	1740
Isotope Atom Count	0
Defined Atom Stereocenter Count	15
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	4
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1