methane;methyl 2-[2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoate

C51H68O4 — CID 145082008

About methane;methyl 2-[2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoate

methane;methyl 2-[2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoate (PubChem CID 145082008) has the molecular formula C51H68O4 and a molecular weight of 745.10 g/mol. Its IUPAC name is methane;methyl 2-[2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoate.

Molecular Properties

• Compound Name: methane;methyl 2-[2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoate
• PubChem CID: 145082008
• Molecular Formula: C51H68O4
• Molecular Weight: 745.10 g/mol
• Exact Mass: 744.51
• IUPAC Name: methane;methyl 2-[2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoate
• SMILES: C.C=C(C)[C@@H]1CC[C@]2(C#Cc3ccccc3C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC(C)(C)C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C50H64O4.CH4/c1-32(2)36-23-29-50(28-22-33-14-12-13-15-37(33)44(52)53-11)31-30-48(9)39(42(36)50)20-21-41-47(8)26-24-38(46(6,7)40(47)25-27-49(41,48)10)34-16-18-35(19-17-34)43(51)54-45(3,4)5;/h12-19,24,36,39-42H,1,20-21,23,25-27,29-31H2,2-11H3;1H4/t36-,39+,40-,41+,42+,47-,48+,49+,50+;/m0./s1
• InChIKey: ZXIJWVZFIQEKTI-NRZNYJJXSA-N
• XLogP: 12.77
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.10
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-[2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoate?

The IUPAC name of methane;methyl 2-[2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoate (CID 145082008) is methane;methyl 2-[2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoate.

What is the SMILES notation for methane;methyl 2-[2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoate?

The canonical SMILES for methane;methyl 2-[2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoate is C.C=C(C)[C@@H]1CC[C@]2(C#Cc3ccccc3C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC(C)(C)C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of methane;methyl 2-[2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoate?

The InChIKey is ZXIJWVZFIQEKTI-NRZNYJJXSA-N. The full InChI is InChI=1S/C50H64O4.CH4/c1-32(2)36-23-29-50(28-22-33-14-12-13-15-37(33)44(52)53-11)31-30-48(9)39(42(36)50)20-21-41-47(8)26-24-38(46(6,7)40(47)25-27-49(41,48)10)34-16-18-35(19-17-34)43(51)54-45(3,4)5;/h12-19,24,36,39-42H,1,20-21,23,25-27,29-31H2,2-11H3;1H4/t36-,39+,40-,41+,42+,47-,48+,49+,50+;/m0./s1.

What are the key properties of methane;methyl 2-[2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoate?

methane;methyl 2-[2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoate has a molecular weight of 745.10 g/mol, XLogP of 12.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl 2-[2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]ethynyl]benzoate is sourced from PubChem (CID 145082008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).