6-[[(3S,5R,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]oxy]-6-oxohexanoic acid

C30H42O7 — CID 5315527

About 6-[[(3S,5R,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]oxy]-6-oxohexanoic acid

6-[[(3S,5R,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]oxy]-6-oxohexanoic acid (PubChem CID 5315527) has the molecular formula C30H42O7 and a molecular weight of 514.66 g/mol. Its IUPAC name is 6-[[(3S,5R,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]oxy]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[(3S,5R,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]oxy]-6-oxohexanoic acid
• PubChem CID: 5315527
• Molecular Formula: C30H42O7
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.29
• IUPAC Name: 6-[[(3S,5R,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]oxy]-6-oxohexanoic acid
• SMILES: C[C@]12CC[C@H](OC(=O)CCCCC(=O)O)C[C@H]1CCC1C2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
• InChI: InChI=1S/C30H42O7/c1-28-14-11-21(37-27(34)6-4-3-5-25(31)32)17-20(28)8-9-24-23(28)12-15-29(2)22(13-16-30(24,29)35)19-7-10-26(33)36-18-19/h7,10,18,20-24,35H,3-6,8-9,11-17H2,1-2H3,(H,31,32)/t20-,21+,22-,23?,24?,28+,29-,30+/m1/s1
• InChIKey: RKAIZLZEFKTHFO-ODAOVFHCSA-N
• XLogP: 5.44
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,5R,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]oxy]-6-oxohexanoic acid?

The IUPAC name of 6-[[(3S,5R,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]oxy]-6-oxohexanoic acid (CID 5315527) is 6-[[(3S,5R,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]oxy]-6-oxohexanoic acid.

What is the SMILES notation for 6-[[(3S,5R,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]oxy]-6-oxohexanoic acid?

The canonical SMILES for 6-[[(3S,5R,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]oxy]-6-oxohexanoic acid is C[C@]12CC[C@H](OC(=O)CCCCC(=O)O)C[C@H]1CCC1C2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O.

What is the InChIKey of 6-[[(3S,5R,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]oxy]-6-oxohexanoic acid?

The InChIKey is RKAIZLZEFKTHFO-ODAOVFHCSA-N. The full InChI is InChI=1S/C30H42O7/c1-28-14-11-21(37-27(34)6-4-3-5-25(31)32)17-20(28)8-9-24-23(28)12-15-29(2)22(13-16-30(24,29)35)19-7-10-26(33)36-18-19/h7,10,18,20-24,35H,3-6,8-9,11-17H2,1-2H3,(H,31,32)/t20-,21+,22-,23?,24?,28+,29-,30+/m1/s1.

What are the key properties of 6-[[(3S,5R,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]oxy]-6-oxohexanoic acid?

6-[[(3S,5R,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]oxy]-6-oxohexanoic acid has a molecular weight of 514.66 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3S,5R,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]oxy]-6-oxohexanoic acid is sourced from PubChem (CID 5315527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).