(E,6S)-2-methyl-7-oxo-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

C30H44O4 — CID 23928126

About (E,6S)-2-methyl-7-oxo-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

(E,6S)-2-methyl-7-oxo-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid (PubChem CID 23928126) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is (E,6S)-2-methyl-7-oxo-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid.

Molecular Properties

• Compound Name: (E,6S)-2-methyl-7-oxo-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
• PubChem CID: 23928126
• Molecular Formula: C30H44O4
• Molecular Weight: 468.68 g/mol
• Exact Mass: 468.32
• IUPAC Name: (E,6S)-2-methyl-7-oxo-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
• SMILES: C/C(=C\CC[C@H](C=O)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O
• InChI: InChI=1S/C30H44O4/c1-19(26(33)34)8-7-9-20(18-31)21-12-16-30(6)23-10-11-24-27(2,3)25(32)14-15-28(24,4)22(23)13-17-29(21,30)5/h8,18,20-21,24H,7,9-17H2,1-6H3,(H,33,34)/b19-8+/t20-,21+,24?,28-,29+,30-/m1/s1
• InChIKey: CTZUXTNMDDRMNB-BOVQQMIFSA-N
• XLogP: 6.93
• TPSA: 71.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.68
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E,6S)-2-methyl-7-oxo-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid (CID 23928126) is (E,6S)-2-methyl-7-oxo-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid.

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

The canonical SMILES for (E,6S)-2-methyl-7-oxo-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid is C/C(=C\CC[C@H](C=O)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O.

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

The InChIKey is CTZUXTNMDDRMNB-BOVQQMIFSA-N. The full InChI is InChI=1S/C30H44O4/c1-19(26(33)34)8-7-9-20(18-31)21-12-16-30(6)23-10-11-24-27(2,3)25(32)14-15-28(24,4)22(23)13-17-29(21,30)5/h8,18,20-21,24H,7,9-17H2,1-6H3,(H,33,34)/b19-8+/t20-,21+,24?,28-,29+,30-/m1/s1.

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

(E,6S)-2-methyl-7-oxo-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid has a molecular weight of 468.68 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E,6S)-2-methyl-7-oxo-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid is sourced from PubChem (CID 23928126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).