(2R)-2-[(14R,15S)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid

C31H46O4 — CID 46843486

About (2R)-2-[(14R,15S)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid

(2R)-2-[(14R,15S)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid (PubChem CID 46843486) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is (2R)-2-[(14R,15S)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(14R,15S)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
• PubChem CID: 46843486
• Molecular Formula: C31H46O4
• Molecular Weight: 482.71 g/mol
• Exact Mass: 482.34
• IUPAC Name: (2R)-2-[(14R,15S)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
• SMILES: C=C(CC[C@@H](C(=O)O)C1C[C@H](O)[C@@]2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C)C(C)C
• InChI: InChI=1S/C31H46O4/c1-18(2)19(3)9-10-20(27(34)35)23-17-26(33)31(8)22-11-12-24-28(4,5)25(32)14-15-29(24,6)21(22)13-16-30(23,31)7/h11,13,18,20,23-24,26,33H,3,9-10,12,14-17H2,1-2,4-8H3,(H,34,35)/t20-,23?,24?,26+,29?,30?,31-/m1/s1
• InChIKey: OSACBIMFKXGCAD-JFOKSMEBSA-N
• XLogP: 6.74
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.71
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
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)-2-[(14R,15S)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid?

The IUPAC name of (2R)-2-[(14R,15S)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid (CID 46843486) is (2R)-2-[(14R,15S)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid.

What is the SMILES notation for (2R)-2-[(14R,15S)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid?

The canonical SMILES for (2R)-2-[(14R,15S)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid is C=C(CC[C@@H](C(=O)O)C1C[C@H](O)[C@@]2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C)C(C)C.

What is the InChIKey of (2R)-2-[(14R,15S)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid?

The InChIKey is OSACBIMFKXGCAD-JFOKSMEBSA-N. The full InChI is InChI=1S/C31H46O4/c1-18(2)19(3)9-10-20(27(34)35)23-17-26(33)31(8)22-11-12-24-28(4,5)25(32)14-15-29(24,6)21(22)13-16-30(23,31)7/h11,13,18,20,23-24,26,33H,3,9-10,12,14-17H2,1-2,4-8H3,(H,34,35)/t20-,23?,24?,26+,29?,30?,31-/m1/s1.

What are the key properties of (2R)-2-[(14R,15S)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid?

(2R)-2-[(14R,15S)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid has a molecular weight of 482.71 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(14R,15S)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid is sourced from PubChem (CID 46843486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).