5-[(3S,5S,7S,8S,9S,10S,13R,14S,15S,17R)-3,7,14,15-tetrahydroxy-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

C24H34O6 — CID 102398211

IUPAC5-[(3S,5S,7S,8S,9S,10S,13R,14S,15S,17R)-3,7,14,15-tetrahydroxy-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](O)C[C@H]1C[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H](O)[C@]12O
InChIInChI=1S/C24H34O6/c1-22-7-5-15(25)9-14(22)10-18(26)21-16(22)6-8-23(2)17(11-19(27)24(21,23)29)13-3-4-20(28)30-12-13/h3-4,12,14-19,21,25-27,29H,5-11H2,1-2H3/t14-,15-,16-,17+,18-,19-,21-,22-,23+,24-/m0/s1
InChIKeyJJVRUFOCQNBNGS-ANKPACIHSA-N
MW418.53 g/mol
LogP2.18
Rot. Bonds1

About 5-[(3S,5S,7S,8S,9S,10S,13R,14S,15S,17R)-3,7,14,15-tetrahydroxy-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,5S,7S,8S,9S,10S,13R,14S,15S,17R)-3,7,14,15-tetrahydroxy-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 102398211) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is 5-[(3S,5S,7S,8S,9S,10S,13R,14S,15S,17R)-3,7,14,15-tetrahydroxy-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,5S,7S,8S,9S,10S,13R,14S,15S,17R)-3,7,14,15-tetrahydroxy-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 CID102398211
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name5-[(3S,5S,7S,8S,9S,10S,13R,14S,15S,17R)-3,7,14,15-tetrahydroxy-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](O)C[C@H]1C[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H](O)[C@]12O
InChIInChI=1S/C24H34O6/c1-22-7-5-15(25)9-14(22)10-18(26)21-16(22)6-8-23(2)17(11-19(27)24(21,23)29)13-3-4-20(28)30-12-13/h3-4,12,14-19,21,25-27,29H,5-11H2,1-2H3/t14-,15-,16-,17+,18-,19-,21-,22-,23+,24-/m0/s1
InChIKeyJJVRUFOCQNBNGS-ANKPACIHSA-N
XLogP2.18
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[(3S,5S,7S,8S,9S,10S,13R,14S,15S,17R)-3,7,14,15-tetrahydroxy-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

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

Launch Full Analysis

Related Compounds

5-(14,18-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)pyran-2-one
CID 73028865
5-[(3S,5S,9S,10S,13R,14S,16R,17R)-3,7,14,16-tetrahydroxy-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 18293344
5-[(1S,2S,4S,6R,7R,10R,11S,14S,16S)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 124744704
5-[(1S,2R,4S,6S,7S,10R,11R,14R,16S)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 154831992
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,11R,13R,14R,17R)-3,11,14-trihydroxy-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 99567433
5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one;1,3,5-triazine-2,4,6-triamine
CID 88618459
5-[(3S,5S,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 162944552
5-[(3R,5S,8S,9S,10S,11R,13R,14S,15R,17S)-3,11,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 99573208
5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one;isoindole-1,3-dione
CID 88652111
[3-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-14-yl] dihydrogen phosphate
CID 148750831
[3-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-14-yl] hydrogen phosphate
CID 148750830

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5S,7S,8S,9S,10S,13R,14S,15S,17R)-3,7,14,15-tetrahydroxy-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,5S,7S,8S,9S,10S,13R,14S,15S,17R)-3,7,14,15-tetrahydroxy-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 102398211) is 5-[(3S,5S,7S,8S,9S,10S,13R,14S,15S,17R)-3,7,14,15-tetrahydroxy-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,5S,7S,8S,9S,10S,13R,14S,15S,17R)-3,7,14,15-tetrahydroxy-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,5S,7S,8S,9S,10S,13R,14S,15S,17R)-3,7,14,15-tetrahydroxy-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](O)C[C@H]1C[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H](O)[C@]12O.
What is the InChIKey of 5-[(3S,5S,7S,8S,9S,10S,13R,14S,15S,17R)-3,7,14,15-tetrahydroxy-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 JJVRUFOCQNBNGS-ANKPACIHSA-N. The full InChI is InChI=1S/C24H34O6/c1-22-7-5-15(25)9-14(22)10-18(26)21-16(22)6-8-23(2)17(11-19(27)24(21,23)29)13-3-4-20(28)30-12-13/h3-4,12,14-19,21,25-27,29H,5-11H2,1-2H3/t14-,15-,16-,17+,18-,19-,21-,22-,23+,24-/m0/s1.
What are the key properties of 5-[(3S,5S,7S,8S,9S,10S,13R,14S,15S,17R)-3,7,14,15-tetrahydroxy-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,5S,7S,8S,9S,10S,13R,14S,15S,17R)-3,7,14,15-tetrahydroxy-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 418.53 g/mol, XLogP of 2.18, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5S,7S,8S,9S,10S,13R,14S,15S,17R)-3,7,14,15-tetrahydroxy-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 102398211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).