cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[(2R)-azetidine-2-carbonyl]amino]-2-methylpropanoyl]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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C45H69N3O7 — CID 134258233

About cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[(2R)-azetidine-2-carbonyl]amino]-2-methylpropanoyl]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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[(2R)-azetidine-2-carbonyl]amino]-2-methylpropanoyl]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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 134258233) has the molecular formula C45H69N3O7 and a molecular weight of 764.06 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[(2R)-azetidine-2-carbonyl]amino]-2-methylpropanoyl]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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[(2R)-azetidine-2-carbonyl]amino]-2-methylpropanoyl]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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• PubChem CID: 134258233
• Molecular Formula: C45H69N3O7
• Molecular Weight: 764.06 g/mol
• Exact Mass: 763.51
• IUPAC Name: cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[(2R)-azetidine-2-carbonyl]amino]-2-methylpropanoyl]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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NC(=O)C(C)(C)NC(=O)[C@H]2CCN2)CC1=O
• InChI: InChI=1S/C45H69N3O7/c1-24(2)33-29(49)23-45(48-38(54)41(7,8)47-35(50)28-16-21-46-28)20-19-43(10)25(34(33)45)12-13-31-42(9)17-15-32(40(5,6)30(42)14-18-44(31,43)11)55-37(53)27-22-26(36(51)52)39(27,3)4/h24-28,30-32,46H,12-23H2,1-11H3,(H,47,50)(H,48,54)(H,51,52)/t25-,26+,27-,28-,30+,31-,32+,42+,43-,44-,45-/m1/s1
• InChIKey: LRPCUTRUXOQUNK-MYCLVGHPSA-N
• XLogP: 6.75
• TPSA: 150.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.06
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[(2R)-azetidine-2-carbonyl]amino]-2-methylpropanoyl]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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[(2R)-azetidine-2-carbonyl]amino]-2-methylpropanoyl]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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 134258233) is cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[(2R)-azetidine-2-carbonyl]amino]-2-methylpropanoyl]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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[(2R)-azetidine-2-carbonyl]amino]-2-methylpropanoyl]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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[(2R)-azetidine-2-carbonyl]amino]-2-methylpropanoyl]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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NC(=O)C(C)(C)NC(=O)[C@H]2CCN2)CC1=O.

What is the InChIKey of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[(2R)-azetidine-2-carbonyl]amino]-2-methylpropanoyl]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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The InChIKey is LRPCUTRUXOQUNK-MYCLVGHPSA-N. The full InChI is InChI=1S/C45H69N3O7/c1-24(2)33-29(49)23-45(48-38(54)41(7,8)47-35(50)28-16-21-46-28)20-19-43(10)25(34(33)45)12-13-31-42(9)17-15-32(40(5,6)30(42)14-18-44(31,43)11)55-37(53)27-22-26(36(51)52)39(27,3)4/h24-28,30-32,46H,12-23H2,1-11H3,(H,47,50)(H,48,54)(H,51,52)/t25-,26+,27-,28-,30+,31-,32+,42+,43-,44-,45-/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[(2R)-azetidine-2-carbonyl]amino]-2-methylpropanoyl]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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[(2R)-azetidine-2-carbonyl]amino]-2-methylpropanoyl]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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 764.06 g/mol, XLogP of 6.75, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[(2R)-azetidine-2-carbonyl]amino]-2-methylpropanoyl]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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 134258233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).