(E,6S)-2-methyl-6-[(5S,8S,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

C30H44O3 — CID 125416455

About (E,6S)-2-methyl-6-[(5S,8S,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

(E,6S)-2-methyl-6-[(5S,8S,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid (PubChem CID 125416455) has the molecular formula C30H44O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is (E,6S)-2-methyl-6-[(5S,8S,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid.

Molecular Properties

• Compound Name: (E,6S)-2-methyl-6-[(5S,8S,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
• PubChem CID: 125416455
• Molecular Formula: C30H44O3
• Molecular Weight: 452.68 g/mol
• Exact Mass: 452.33
• IUPAC Name: (E,6S)-2-methyl-6-[(5S,8S,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
• SMILES: C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC[C@@H]1[C@]3(C)C=CC(=O)C(C)(C)[C@H]3CC[C@@]12C)C(=O)O
• InChI: InChI=1S/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-29(6)22(21)11-12-24-28(5)16-15-25(31)27(3,4)23(28)14-18-30(24,29)7/h10-11,15-16,19,21,23-24H,8-9,12-14,17-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,23+,24+,28+,29+,30-/m0/s1
• InChIKey: PIOPKGSSDJNWCL-LPEQDHRZSA-N
• XLogP: 7.38
• 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	7.38
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 (E,6S)-2-methyl-6-[(5S,8S,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid?

The IUPAC name of (E,6S)-2-methyl-6-[(5S,8S,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid (CID 125416455) is (E,6S)-2-methyl-6-[(5S,8S,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid.

What is the SMILES notation for (E,6S)-2-methyl-6-[(5S,8S,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid?

The canonical SMILES for (E,6S)-2-methyl-6-[(5S,8S,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid is C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC[C@@H]1[C@]3(C)C=CC(=O)C(C)(C)[C@H]3CC[C@@]12C)C(=O)O.

What is the InChIKey of (E,6S)-2-methyl-6-[(5S,8S,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid?

The InChIKey is PIOPKGSSDJNWCL-LPEQDHRZSA-N. The full InChI is InChI=1S/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-29(6)22(21)11-12-24-28(5)16-15-25(31)27(3,4)23(28)14-18-30(24,29)7/h10-11,15-16,19,21,23-24H,8-9,12-14,17-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,23+,24+,28+,29+,30-/m0/s1.

What are the key properties of (E,6S)-2-methyl-6-[(5S,8S,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid?

(E,6S)-2-methyl-6-[(5S,8S,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid has a molecular weight of 452.68 g/mol, XLogP of 7.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E,6S)-2-methyl-6-[(5S,8S,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid is sourced from PubChem (CID 125416455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).