5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylamino)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

C30H46N2O3 — CID 90009727

IUPAC5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylamino)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILESC[C@]12CC[C@H](NCCN3CCCC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C30H46N2O3/c1-28-12-9-23(31-15-18-32-16-3-4-17-32)19-22(28)6-7-26-25(28)10-13-29(2)24(11-14-30(26,29)34)21-5-8-27(33)35-20-21/h5,8,20,22-26,31,34H,3-4,6-7,9-19H2,1-2H3/t22-,23+,24-,25+,26-,28+,29-,30+/m1/s1
InChIKeyPKXRIXHVOYWCOO-VQHGBIQESA-N
MW482.71 g/mol
LogP4.93
Rot. Bonds5

About 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylamino)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylamino)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one (PubChem CID 90009727) has the molecular formula C30H46N2O3 and a molecular weight of 482.71 g/mol. Its IUPAC name is 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylamino)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one.

Molecular Properties

Compound Name5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylamino)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
PubChem CID90009727
Molecular FormulaC30H46N2O3
Molecular Weight482.71 g/mol
Exact Mass482.35
IUPAC Name5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylamino)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILESC[C@]12CC[C@H](NCCN3CCCC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C30H46N2O3/c1-28-12-9-23(31-15-18-32-16-3-4-17-32)19-22(28)6-7-26-25(28)10-13-29(2)24(11-14-30(26,29)34)21-5-8-27(33)35-20-21/h5,8,20,22-26,31,34H,3-4,6-7,9-19H2,1-2H3/t22-,23+,24-,25+,26-,28+,29-,30+/m1/s1
InChIKeyPKXRIXHVOYWCOO-VQHGBIQESA-N
XLogP4.93
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.71
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylamino)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one with MolForge

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Related Compounds

5-[14-hydroxy-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylamino)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 135292366
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-(2-pyrrolidin-1-ylethyl)carbamate
CID 53308212
5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(1-methylpiperidin-4-yl)amino]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 90010110
N-[(3R,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide
CID 90009535
N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide
CID 90009629
2-pyrrolidin-1-ylethyl N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N-methylcarbamate
CID 118872606
2-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanesulfonamide
CID 90009484
N-[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-2-carboxamide
CID 123152532
5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one;phosphoric acid
CID 121454533
5-(14-hydroxy-10,13-dimethyl-3-piperazin-1-yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pyran-2-one
CID 123454102
1-[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-(piperidin-2-ylmethyl)urea
CID 77136800
[2-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-pyrrolidin-1-ylethyl] hydrogen carbonate
CID 67349874

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylamino)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one?
The IUPAC name of 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylamino)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one (CID 90009727) is 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylamino)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one.
What is the SMILES notation for 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylamino)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one?
The canonical SMILES for 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylamino)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one is C[C@]12CC[C@H](NCCN3CCCC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O.
What is the InChIKey of 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylamino)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one?
The InChIKey is PKXRIXHVOYWCOO-VQHGBIQESA-N. The full InChI is InChI=1S/C30H46N2O3/c1-28-12-9-23(31-15-18-32-16-3-4-17-32)19-22(28)6-7-26-25(28)10-13-29(2)24(11-14-30(26,29)34)21-5-8-27(33)35-20-21/h5,8,20,22-26,31,34H,3-4,6-7,9-19H2,1-2H3/t22-,23+,24-,25+,26-,28+,29-,30+/m1/s1.
What are the key properties of 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylamino)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one?
5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylamino)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one has a molecular weight of 482.71 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylamino)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one is sourced from PubChem (CID 90009727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).