2-[(3R,4R,5R,8R,9R,10R,12S,13S,14R,15R)-4-(carboxymethyl)-12-hydroxy-4,9,10,13-tetramethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid

C30H48O5 — CID 24970454

About 2-[(3R,4R,5R,8R,9R,10R,12S,13S,14R,15R)-4-(carboxymethyl)-12-hydroxy-4,9,10,13-tetramethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid

2-[(3R,4R,5R,8R,9R,10R,12S,13S,14R,15R)-4-(carboxymethyl)-12-hydroxy-4,9,10,13-tetramethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid (PubChem CID 24970454) has the molecular formula C30H48O5 and a molecular weight of 488.71 g/mol. Its IUPAC name is 2-[(3R,4R,5R,8R,9R,10R,12S,13S,14R,15R)-4-(carboxymethyl)-12-hydroxy-4,9,10,13-tetramethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R,5R,8R,9R,10R,12S,13S,14R,15R)-4-(carboxymethyl)-12-hydroxy-4,9,10,13-tetramethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid
• PubChem CID: 24970454
• Molecular Formula: C30H48O5
• Molecular Weight: 488.71 g/mol
• Exact Mass: 488.35
• IUPAC Name: 2-[(3R,4R,5R,8R,9R,10R,12S,13S,14R,15R)-4-(carboxymethyl)-12-hydroxy-4,9,10,13-tetramethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid
• SMILES: C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1CC[C@@H]3[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@@]3(C)[C@]1(C)C[C@@H]2O
• InChI: InChI=1S/C30H48O5/c1-17(2)18-11-13-27(5)22(31)15-30(8)19(24(18)27)9-10-21-28(6,16-23(32)33)20(12-14-29(21,30)7)26(3,4)25(34)35/h18-22,24,31H,1,9-16H2,2-8H3,(H,32,33)(H,34,35)/t18-,19+,20-,21+,22-,24+,27+,28-,29+,30+/m0/s1
• InChIKey: UXNSCTWZRCYTPA-QWSUYGEFSA-N
• XLogP: 6.40
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.71
LogP ≤ 5	6.40
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 2-[(3R,4R,5R,8R,9R,10R,12S,13S,14R,15R)-4-(carboxymethyl)-12-hydroxy-4,9,10,13-tetramethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[(3R,4R,5R,8R,9R,10R,12S,13S,14R,15R)-4-(carboxymethyl)-12-hydroxy-4,9,10,13-tetramethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid (CID 24970454) is 2-[(3R,4R,5R,8R,9R,10R,12S,13S,14R,15R)-4-(carboxymethyl)-12-hydroxy-4,9,10,13-tetramethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[(3R,4R,5R,8R,9R,10R,12S,13S,14R,15R)-4-(carboxymethyl)-12-hydroxy-4,9,10,13-tetramethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[(3R,4R,5R,8R,9R,10R,12S,13S,14R,15R)-4-(carboxymethyl)-12-hydroxy-4,9,10,13-tetramethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid is C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1CC[C@@H]3[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@@]3(C)[C@]1(C)C[C@@H]2O.

What is the InChIKey of 2-[(3R,4R,5R,8R,9R,10R,12S,13S,14R,15R)-4-(carboxymethyl)-12-hydroxy-4,9,10,13-tetramethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid?

The InChIKey is UXNSCTWZRCYTPA-QWSUYGEFSA-N. The full InChI is InChI=1S/C30H48O5/c1-17(2)18-11-13-27(5)22(31)15-30(8)19(24(18)27)9-10-21-28(6,16-23(32)33)20(12-14-29(21,30)7)26(3,4)25(34)35/h18-22,24,31H,1,9-16H2,2-8H3,(H,32,33)(H,34,35)/t18-,19+,20-,21+,22-,24+,27+,28-,29+,30+/m0/s1.

What are the key properties of 2-[(3R,4R,5R,8R,9R,10R,12S,13S,14R,15R)-4-(carboxymethyl)-12-hydroxy-4,9,10,13-tetramethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid?

2-[(3R,4R,5R,8R,9R,10R,12S,13S,14R,15R)-4-(carboxymethyl)-12-hydroxy-4,9,10,13-tetramethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid has a molecular weight of 488.71 g/mol, XLogP of 6.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R,5R,8R,9R,10R,12S,13S,14R,15R)-4-(carboxymethyl)-12-hydroxy-4,9,10,13-tetramethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 24970454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).