5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-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

C29H44N2O4 — CID 90009939

IUPAC5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-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
SMILESC[C@]12CC[C@H](N3CCN[C@H](CO)C3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C29H44N2O4/c1-27-10-7-22(31-14-13-30-21(16-31)17-32)15-20(27)4-5-25-24(27)8-11-28(2)23(9-12-29(25,28)34)19-3-6-26(33)35-18-19/h3,6,18,20-25,30,32,34H,4-5,7-17H2,1-2H3/t20-,21+,22+,23-,24+,25-,27+,28-,29+/m1/s1
InChIKeyZLXCXJAKPWQRQV-YYMCQDQVSA-N
MW484.68 g/mol
LogP3.52
Rot. Bonds3

About 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-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

5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-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 (PubChem CID 90009939) has the molecular formula C29H44N2O4 and a molecular weight of 484.68 g/mol. Its IUPAC name is 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-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.

Molecular Properties

Compound Name5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-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
PubChem CID90009939
Molecular FormulaC29H44N2O4
Molecular Weight484.68 g/mol
Exact Mass484.33
IUPAC Name5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-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
SMILESC[C@]12CC[C@H](N3CCN[C@H](CO)C3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C29H44N2O4/c1-27-10-7-22(31-14-13-30-21(16-31)17-32)15-20(27)4-5-25-24(27)8-11-28(2)23(9-12-29(25,28)34)19-3-6-26(33)35-18-19/h3,6,18,20-25,30,32,34H,4-5,7-17H2,1-2H3/t20-,21+,22+,23-,24+,25-,27+,28-,29+/m1/s1
InChIKeyZLXCXJAKPWQRQV-YYMCQDQVSA-N
XLogP3.52
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.68
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-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 with MolForge

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Related Compounds

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
5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(3-aminopyrrolidin-1-yl)-14-hydroxy-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
CID 118872454
[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-piperazin-1-yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 118872541
[(5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-piperazin-1-yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 90009570
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-[(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
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
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-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide
CID 90009407
[(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] formate
CID 126496652
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]morpholine-4-carboxamide
CID 123939446

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-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?
The IUPAC name of 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-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 (CID 90009939) is 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-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.
What is the SMILES notation for 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-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?
The canonical SMILES for 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-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 is C[C@]12CC[C@H](N3CCN[C@H](CO)C3)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-3-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-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?
The InChIKey is ZLXCXJAKPWQRQV-YYMCQDQVSA-N. The full InChI is InChI=1S/C29H44N2O4/c1-27-10-7-22(31-14-13-30-21(16-31)17-32)15-20(27)4-5-25-24(27)8-11-28(2)23(9-12-29(25,28)34)19-3-6-26(33)35-18-19/h3,6,18,20-25,30,32,34H,4-5,7-17H2,1-2H3/t20-,21+,22+,23-,24+,25-,27+,28-,29+/m1/s1.
What are the key properties of 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-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?
5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-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 has a molecular weight of 484.68 g/mol, XLogP of 3.52, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-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 is sourced from PubChem (CID 90009939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).