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

C30H42O8 — CID 23616865

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

5-[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one (PubChem CID 23616865) has the molecular formula C30H42O8 and a molecular weight of 530.66 g/mol. Its IUPAC name is 5-[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one.

Molecular Properties

• Compound Name: 5-[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
• PubChem CID: 23616865
• Molecular Formula: C30H42O8
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.29
• IUPAC Name: 5-[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
• SMILES: C[C@@H]1O[C@@H](OC2CCC=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@]32C)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-22-6-4-5-18-8-9-21-20(29(18,22)3)11-13-28(2)19(12-14-30(21,28)35)17-7-10-23(31)36-15-17/h5,7,10,15-16,19-22,24-27,32-35H,4,6,8-9,11-14H2,1-3H3/t16-,19+,20-,21+,22?,24-,25+,26+,27-,28+,29-,30-/m0/s1
• InChIKey: MWQOFLJPCUNNHN-HODIMJDCSA-N
• XLogP: 3.01
• TPSA: 129.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.66
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one?

The IUPAC name of 5-[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one (CID 23616865) is 5-[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one.

What is the SMILES notation for 5-[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one?

The canonical SMILES for 5-[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one is C[C@@H]1O[C@@H](OC2CCC=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@]32C)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 5-[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one?

The InChIKey is MWQOFLJPCUNNHN-HODIMJDCSA-N. The full InChI is InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-22-6-4-5-18-8-9-21-20(29(18,22)3)11-13-28(2)19(12-14-30(21,28)35)17-7-10-23(31)36-15-17/h5,7,10,15-16,19-22,24-27,32-35H,4,6,8-9,11-14H2,1-3H3/t16-,19+,20-,21+,22?,24-,25+,26+,27-,28+,29-,30-/m0/s1.

What are the key properties of 5-[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one?

5-[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one has a molecular weight of 530.66 g/mol, XLogP of 3.01, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one is sourced from PubChem (CID 23616865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).