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

C30H44O3 — CID 162852990

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

(Z,6R)-2-methyl-6-[(5R,10S,12R,14S)-4,4,10,12,14-pentamethyl-3-oxo-2,5,6,7,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid (PubChem CID 162852990) has the molecular formula C30H44O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is (Z,6R)-2-methyl-6-[(5R,10S,12R,14S)-4,4,10,12,14-pentamethyl-3-oxo-2,5,6,7,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid.

Molecular Properties

• Compound Name: (Z,6R)-2-methyl-6-[(5R,10S,12R,14S)-4,4,10,12,14-pentamethyl-3-oxo-2,5,6,7,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
• PubChem CID: 162852990
• Molecular Formula: C30H44O3
• Molecular Weight: 452.68 g/mol
• Exact Mass: 452.33
• IUPAC Name: (Z,6R)-2-methyl-6-[(5R,10S,12R,14S)-4,4,10,12,14-pentamethyl-3-oxo-2,5,6,7,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
• SMILES: C/C(=C/CC[C@@H](C)C1=C2[C@H](C)CC3=C(CC[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@]2(C)CC1)C(=O)O
• InChI: InChI=1S/C30H44O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-30(7)22-11-12-24-28(4,5)25(31)14-16-29(24,6)23(22)17-20(3)26(21)30/h10,18,20,24H,8-9,11-17H2,1-7H3,(H,32,33)/b19-10-/t18-,20-,24+,29-,30+/m1/s1
• InChIKey: MANVKFHIIYZWRS-WKVPJOTNSA-N
• XLogP: 7.67
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.68
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (Z,6R)-2-methyl-6-[(5R,10S,12R,14S)-4,4,10,12,14-pentamethyl-3-oxo-2,5,6,7,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid (CID 162852990) is (Z,6R)-2-methyl-6-[(5R,10S,12R,14S)-4,4,10,12,14-pentamethyl-3-oxo-2,5,6,7,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid.

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

The canonical SMILES for (Z,6R)-2-methyl-6-[(5R,10S,12R,14S)-4,4,10,12,14-pentamethyl-3-oxo-2,5,6,7,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid is C/C(=C/CC[C@@H](C)C1=C2[C@H](C)CC3=C(CC[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@]2(C)CC1)C(=O)O.

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

The InChIKey is MANVKFHIIYZWRS-WKVPJOTNSA-N. The full InChI is InChI=1S/C30H44O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-30(7)22-11-12-24-28(4,5)25(31)14-16-29(24,6)23(22)17-20(3)26(21)30/h10,18,20,24H,8-9,11-17H2,1-7H3,(H,32,33)/b19-10-/t18-,20-,24+,29-,30+/m1/s1.

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

(Z,6R)-2-methyl-6-[(5R,10S,12R,14S)-4,4,10,12,14-pentamethyl-3-oxo-2,5,6,7,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid has a molecular weight of 452.68 g/mol, XLogP of 7.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,6R)-2-methyl-6-[(5R,10S,12R,14S)-4,4,10,12,14-pentamethyl-3-oxo-2,5,6,7,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid is sourced from PubChem (CID 162852990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).