carbon dioxide;cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2,2-dimethyl-4-(4-methylsulfonylphenyl)-4-oxobutanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate

C57H77NO9S — CID 160903284

About carbon dioxide;cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2,2-dimethyl-4-(4-methylsulfonylphenyl)-4-oxobutanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate

carbon dioxide;cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2,2-dimethyl-4-(4-methylsulfonylphenyl)-4-oxobutanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate (PubChem CID 160903284) has the molecular formula C57H77NO9S and a molecular weight of 952.31 g/mol. Its IUPAC name is carbon dioxide;cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2,2-dimethyl-4-(4-methylsulfonylphenyl)-4-oxobutanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: carbon dioxide;cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2,2-dimethyl-4-(4-methylsulfonylphenyl)-4-oxobutanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate
• PubChem CID: 160903284
• Molecular Formula: C57H77NO9S
• Molecular Weight: 952.31 g/mol
• Exact Mass: 951.53
• IUPAC Name: carbon dioxide;cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2,2-dimethyl-4-(4-methylsulfonylphenyl)-4-oxobutanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate
• SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](Cc7ccccc7)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NC(=O)C(C)(C)CC(=O)c2ccc(S(C)(=O)=O)cc2)CC1=O.O=C=O
• InChI: InChI=1S/C56H77NO7S.CO2/c1-34(2)46-42(59)33-56(57-49(61)50(3,4)32-41(58)36-18-20-38(21-19-36)65(12,62)63)29-28-54(10)39(47(46)56)22-23-44-53(9)26-25-45(52(7,8)43(53)24-27-55(44,54)11)64-48(60)40-31-37(51(40,5)6)30-35-16-14-13-15-17-35;2-1-3/h13-21,34,37,39-40,43-45H,22-33H2,1-12H3,(H,57,61);/t37-,39-,40-,43+,44-,45+,53+,54-,55-,56-;/m1./s1
• InChIKey: SPUIDHZRUUEAFZ-UOUMWRJTSA-N
• XLogP: 10.77
• TPSA: 157.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.31
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2,2-dimethyl-4-(4-methylsulfonylphenyl)-4-oxobutanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate?

The IUPAC name of carbon dioxide;cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2,2-dimethyl-4-(4-methylsulfonylphenyl)-4-oxobutanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate (CID 160903284) is carbon dioxide;cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2,2-dimethyl-4-(4-methylsulfonylphenyl)-4-oxobutanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate.

What is the SMILES notation for carbon dioxide;cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2,2-dimethyl-4-(4-methylsulfonylphenyl)-4-oxobutanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate?

The canonical SMILES for carbon dioxide;cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2,2-dimethyl-4-(4-methylsulfonylphenyl)-4-oxobutanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](Cc7ccccc7)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NC(=O)C(C)(C)CC(=O)c2ccc(S(C)(=O)=O)cc2)CC1=O.O=C=O.

What is the InChIKey of carbon dioxide;cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2,2-dimethyl-4-(4-methylsulfonylphenyl)-4-oxobutanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate?

The InChIKey is SPUIDHZRUUEAFZ-UOUMWRJTSA-N. The full InChI is InChI=1S/C56H77NO7S.CO2/c1-34(2)46-42(59)33-56(57-49(61)50(3,4)32-41(58)36-18-20-38(21-19-36)65(12,62)63)29-28-54(10)39(47(46)56)22-23-44-53(9)26-25-45(52(7,8)43(53)24-27-55(44,54)11)64-48(60)40-31-37(51(40,5)6)30-35-16-14-13-15-17-35;2-1-3/h13-21,34,37,39-40,43-45H,22-33H2,1-12H3,(H,57,61);/t37-,39-,40-,43+,44-,45+,53+,54-,55-,56-;/m1./s1.

What are the key properties of carbon dioxide;cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2,2-dimethyl-4-(4-methylsulfonylphenyl)-4-oxobutanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate?

carbon dioxide;cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2,2-dimethyl-4-(4-methylsulfonylphenyl)-4-oxobutanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate has a molecular weight of 952.31 g/mol, XLogP of 10.77, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2,2-dimethyl-4-(4-methylsulfonylphenyl)-4-oxobutanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate is sourced from PubChem (CID 160903284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).