5-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

C29H43NO6 — CID 90010274

IUPAC5-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILESC[C@]12CC[C@H](N3CCOC[C@H]3CO)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C29H43NO6/c1-26-9-5-20(30-13-14-35-18-21(30)16-31)15-28(26,33)11-7-24-23(26)6-10-27(2)22(8-12-29(24,27)34)19-3-4-25(32)36-17-19/h3-4,17,20-24,31,33-34H,5-16,18H2,1-2H3/t20-,21+,22+,23-,24+,26+,27+,28-,29-/m0/s1
InChIKeyYIARLOTWQDVUEJ-HGZYTXFASA-N
MW501.66 g/mol
LogP3.06
Rot. Bonds3

About 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

5-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (PubChem CID 90010274) has the molecular formula C29H43NO6 and a molecular weight of 501.66 g/mol. Its IUPAC name is 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.

Molecular Properties

Compound Name5-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
PubChem CID90010274
Molecular FormulaC29H43NO6
Molecular Weight501.66 g/mol
Exact Mass501.31
IUPAC Name5-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILESC[C@]12CC[C@H](N3CCOC[C@H]3CO)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C29H43NO6/c1-26-9-5-20(30-13-14-35-18-21(30)16-31)15-28(26,33)11-7-24-23(26)6-10-27(2)22(8-12-29(24,27)34)19-3-4-25(32)36-17-19/h3-4,17,20-24,31,33-34H,5-16,18H2,1-2H3/t20-,21+,22+,23-,24+,26+,27+,28-,29-/m0/s1
InChIKeyYIARLOTWQDVUEJ-HGZYTXFASA-N
XLogP3.06
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.66
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(3R)-3-aminopyrrolidin-1-yl]-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 90009691
5-[(3S,5S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 10120
5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one;hydrate
CID 139053380
[(3S,5S,8R,9S,10R,13R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10182028
(3R)-N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 90009429
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
2-pyrrolidin-1-ylethyl N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate
CID 90010045
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 90010376
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
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
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
[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-carboxylate
CID 78023242

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
The IUPAC name of 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (CID 90010274) is 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.
What is the SMILES notation for 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
The canonical SMILES for 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is C[C@]12CC[C@H](N3CCOC[C@H]3CO)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O.
What is the InChIKey of 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
The InChIKey is YIARLOTWQDVUEJ-HGZYTXFASA-N. The full InChI is InChI=1S/C29H43NO6/c1-26-9-5-20(30-13-14-35-18-21(30)16-31)15-28(26,33)11-7-24-23(26)6-10-27(2)22(8-12-29(24,27)34)19-3-4-25(32)36-17-19/h3-4,17,20-24,31,33-34H,5-16,18H2,1-2H3/t20-,21+,22+,23-,24+,26+,27+,28-,29-/m0/s1.
What are the key properties of 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
5-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one has a molecular weight of 501.66 g/mol, XLogP of 3.06, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is sourced from PubChem (CID 90010274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).