(2R,5S)-5-hydroxy-2-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-enoic acid

C30H48O4 — CID 11081219

About (2R,5S)-5-hydroxy-2-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-enoic acid

(2R,5S)-5-hydroxy-2-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-enoic acid (PubChem CID 11081219) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is (2R,5S)-5-hydroxy-2-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-enoic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-hydroxy-2-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-enoic acid
• PubChem CID: 11081219
• Molecular Formula: C30H48O4
• Molecular Weight: 472.71 g/mol
• Exact Mass: 472.36
• IUPAC Name: (2R,5S)-5-hydroxy-2-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-enoic acid
• SMILES: C=C(C)[C@@H](O)CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3
• InChI: InChI=1S/C30H48O4/c1-18(2)23(31)10-8-19(26(33)34)20-12-16-30(7)22-9-11-24-27(3,4)25(32)14-15-28(24,5)21(22)13-17-29(20,30)6/h19-20,23-25,31-32H,1,8-17H2,2-7H3,(H,33,34)/t19-,20-,23+,24?,25+,28-,29-,30+/m1/s1
• InChIKey: SKTOHBBYPZVTFX-JACZRFEKSA-N
• XLogP: 6.51
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.71
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-hydroxy-2-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-enoic acid?

The IUPAC name of (2R,5S)-5-hydroxy-2-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-enoic acid (CID 11081219) is (2R,5S)-5-hydroxy-2-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-enoic acid.

What is the SMILES notation for (2R,5S)-5-hydroxy-2-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-enoic acid?

The canonical SMILES for (2R,5S)-5-hydroxy-2-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-enoic acid is C=C(C)[C@@H](O)CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3.

What is the InChIKey of (2R,5S)-5-hydroxy-2-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-enoic acid?

The InChIKey is SKTOHBBYPZVTFX-JACZRFEKSA-N. The full InChI is InChI=1S/C30H48O4/c1-18(2)23(31)10-8-19(26(33)34)20-12-16-30(7)22-9-11-24-27(3,4)25(32)14-15-28(24,5)21(22)13-17-29(20,30)6/h19-20,23-25,31-32H,1,8-17H2,2-7H3,(H,33,34)/t19-,20-,23+,24?,25+,28-,29-,30+/m1/s1.

What are the key properties of (2R,5S)-5-hydroxy-2-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-enoic acid?

(2R,5S)-5-hydroxy-2-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-enoic acid has a molecular weight of 472.71 g/mol, XLogP of 6.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-hydroxy-2-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-enoic acid is sourced from PubChem (CID 11081219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).