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

C29H44O3 — CID 10321052

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

(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-3-oxo-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoic acid (PubChem CID 10321052) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is (2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-3-oxo-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-3-oxo-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
• PubChem CID: 10321052
• Molecular Formula: C29H44O3
• Molecular Weight: 440.67 g/mol
• Exact Mass: 440.33
• IUPAC Name: (2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-3-oxo-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
• SMILES: CC(C)=CCC[C@@H](C(=O)O)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
• InChI: InChI=1S/C29H44O3/c1-18(2)8-7-9-20(26(31)32)22-12-11-21-19-10-13-24-27(3,4)25(30)15-17-29(24,6)23(19)14-16-28(21,22)5/h8,20-22,24H,7,9-17H2,1-6H3,(H,31,32)/t20-,21+,22-,24+,28+,29-/m1/s1
• InChIKey: QHMFEELNLUISSC-YZFRJTFGSA-N
• XLogP: 7.36
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.67
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-3-oxo-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoic acid (CID 10321052) is (2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-3-oxo-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoic acid.

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

The canonical SMILES for (2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-3-oxo-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoic acid is CC(C)=CCC[C@@H](C(=O)O)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3.

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

The InChIKey is QHMFEELNLUISSC-YZFRJTFGSA-N. The full InChI is InChI=1S/C29H44O3/c1-18(2)8-7-9-20(26(31)32)22-12-11-21-19-10-13-24-27(3,4)25(30)15-17-29(24,6)23(19)14-16-28(21,22)5/h8,20-22,24H,7,9-17H2,1-6H3,(H,31,32)/t20-,21+,22-,24+,28+,29-/m1/s1.

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

(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-3-oxo-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoic acid has a molecular weight of 440.67 g/mol, XLogP of 7.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-3-oxo-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoic acid is sourced from PubChem (CID 10321052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).