carbon dioxide;cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(4-hydroxy-3,3-dimethylbutanoyl)-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

C50H72O7 — CID 159283384

About carbon dioxide;cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(4-hydroxy-3,3-dimethylbutanoyl)-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-(4-hydroxy-3,3-dimethylbutanoyl)-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 159283384) has the molecular formula C50H72O7 and a molecular weight of 785.12 g/mol. Its IUPAC name is carbon dioxide;cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(4-hydroxy-3,3-dimethylbutanoyl)-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-(4-hydroxy-3,3-dimethylbutanoyl)-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: 159283384
• Molecular Formula: C50H72O7
• Molecular Weight: 785.12 g/mol
• Exact Mass: 784.53
• IUPAC Name: carbon dioxide;cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(4-hydroxy-3,3-dimethylbutanoyl)-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(C(=O)CC(C)(C)CO)CC1=O.O=C=O
• InChI: InChI=1S/C49H72O5.CO2/c1-30(2)40-35(51)27-49(38(52)28-43(3,4)29-50)24-23-47(10)33(41(40)49)17-18-37-46(9)21-20-39(45(7,8)36(46)19-22-48(37,47)11)54-42(53)34-26-32(44(34,5)6)25-31-15-13-12-14-16-31;2-1-3/h12-16,30,32-34,36-37,39,50H,17-29H2,1-11H3;/t32-,33-,34-,36+,37-,39+,46+,47-,48-,49+;/m1./s1
• InChIKey: KZEWROGKBWMROE-JTELFEHXSA-N
• XLogP: 10.18
• TPSA: 114.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.12
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(4-hydroxy-3,3-dimethylbutanoyl)-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-(4-hydroxy-3,3-dimethylbutanoyl)-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 159283384) is carbon dioxide;cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(4-hydroxy-3,3-dimethylbutanoyl)-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-(4-hydroxy-3,3-dimethylbutanoyl)-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-(4-hydroxy-3,3-dimethylbutanoyl)-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(C(=O)CC(C)(C)CO)CC1=O.O=C=O.

What is the InChIKey of carbon dioxide;cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(4-hydroxy-3,3-dimethylbutanoyl)-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 KZEWROGKBWMROE-JTELFEHXSA-N. The full InChI is InChI=1S/C49H72O5.CO2/c1-30(2)40-35(51)27-49(38(52)28-43(3,4)29-50)24-23-47(10)33(41(40)49)17-18-37-46(9)21-20-39(45(7,8)36(46)19-22-48(37,47)11)54-42(53)34-26-32(44(34,5)6)25-31-15-13-12-14-16-31;2-1-3/h12-16,30,32-34,36-37,39,50H,17-29H2,1-11H3;/t32-,33-,34-,36+,37-,39+,46+,47-,48-,49+;/m1./s1.

What are the key properties of carbon dioxide;cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(4-hydroxy-3,3-dimethylbutanoyl)-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-(4-hydroxy-3,3-dimethylbutanoyl)-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 785.12 g/mol, XLogP of 10.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(4-hydroxy-3,3-dimethylbutanoyl)-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 159283384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).