methyl (1S,3aR,5aS,5bS,7aR,10Z,11aR,11bS,13aS,13bS)-10-benzylidene-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate

C38H52O3 — CID 99570821

About methyl (1S,3aR,5aS,5bS,7aR,10Z,11aR,11bS,13aS,13bS)-10-benzylidene-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate

methyl (1S,3aR,5aS,5bS,7aR,10Z,11aR,11bS,13aS,13bS)-10-benzylidene-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate (PubChem CID 99570821) has the molecular formula C38H52O3 and a molecular weight of 556.83 g/mol. Its IUPAC name is methyl (1S,3aR,5aS,5bS,7aR,10Z,11aR,11bS,13aS,13bS)-10-benzylidene-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,3aR,5aS,5bS,7aR,10Z,11aR,11bS,13aS,13bS)-10-benzylidene-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
• PubChem CID: 99570821
• Molecular Formula: C38H52O3
• Molecular Weight: 556.83 g/mol
• Exact Mass: 556.39
• IUPAC Name: methyl (1S,3aR,5aS,5bS,7aR,10Z,11aR,11bS,13aS,13bS)-10-benzylidene-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
• SMILES: C=C(C)[C@H]1CC[C@@]2(C(=O)OC)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)C/C(=C/c6ccccc6)C(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12
• InChI: InChI=1S/C38H52O3/c1-24(2)27-16-19-38(33(40)41-8)21-20-36(6)28(31(27)38)14-15-30-35(5)23-26(22-25-12-10-9-11-13-25)32(39)34(3,4)29(35)17-18-37(30,36)7/h9-13,22,27-31H,1,14-21,23H2,2-8H3/b26-22-/t27-,28+,29+,30+,31+,35+,36+,37+,38-/m1/s1
• InChIKey: VXHGZMADPGKYHA-DLYUFTGSSA-N
• XLogP: 9.08
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.83
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 methyl (1S,3aR,5aS,5bS,7aR,10Z,11aR,11bS,13aS,13bS)-10-benzylidene-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

The IUPAC name of methyl (1S,3aR,5aS,5bS,7aR,10Z,11aR,11bS,13aS,13bS)-10-benzylidene-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate (CID 99570821) is methyl (1S,3aR,5aS,5bS,7aR,10Z,11aR,11bS,13aS,13bS)-10-benzylidene-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate.

What is the SMILES notation for methyl (1S,3aR,5aS,5bS,7aR,10Z,11aR,11bS,13aS,13bS)-10-benzylidene-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

The canonical SMILES for methyl (1S,3aR,5aS,5bS,7aR,10Z,11aR,11bS,13aS,13bS)-10-benzylidene-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate is C=C(C)[C@H]1CC[C@@]2(C(=O)OC)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)C/C(=C/c6ccccc6)C(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12.

What is the InChIKey of methyl (1S,3aR,5aS,5bS,7aR,10Z,11aR,11bS,13aS,13bS)-10-benzylidene-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

The InChIKey is VXHGZMADPGKYHA-DLYUFTGSSA-N. The full InChI is InChI=1S/C38H52O3/c1-24(2)27-16-19-38(33(40)41-8)21-20-36(6)28(31(27)38)14-15-30-35(5)23-26(22-25-12-10-9-11-13-25)32(39)34(3,4)29(35)17-18-37(30,36)7/h9-13,22,27-31H,1,14-21,23H2,2-8H3/b26-22-/t27-,28+,29+,30+,31+,35+,36+,37+,38-/m1/s1.

What are the key properties of methyl (1S,3aR,5aS,5bS,7aR,10Z,11aR,11bS,13aS,13bS)-10-benzylidene-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

methyl (1S,3aR,5aS,5bS,7aR,10Z,11aR,11bS,13aS,13bS)-10-benzylidene-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 556.83 g/mol, XLogP of 9.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,3aR,5aS,5bS,7aR,10Z,11aR,11bS,13aS,13bS)-10-benzylidene-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 99570821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).