cis-(1R,3S)-3-[[(3aR,5aR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[[3-[(4-chlorobenzoyl)amino]oxetane-3-carbonyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C51H71ClN2O9 — CID 145344798

About cis-(1R,3S)-3-[[(3aR,5aR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[[3-[(4-chlorobenzoyl)amino]oxetane-3-carbonyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

cis-(1R,3S)-3-[[(3aR,5aR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[[3-[(4-chlorobenzoyl)amino]oxetane-3-carbonyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 145344798) has the molecular formula C51H71ClN2O9 and a molecular weight of 891.59 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(3aR,5aR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[[3-[(4-chlorobenzoyl)amino]oxetane-3-carbonyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[[(3aR,5aR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[[3-[(4-chlorobenzoyl)amino]oxetane-3-carbonyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• PubChem CID: 145344798
• Molecular Formula: C51H71ClN2O9
• Molecular Weight: 891.59 g/mol
• Exact Mass: 890.48
• IUPAC Name: cis-(1R,3S)-3-[[(3aR,5aR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[[3-[(4-chlorobenzoyl)amino]oxetane-3-carbonyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• SMILES: CC(C)C1=C2[C@H]3CC[C@H]4C(C)(CC[C@@]5(C)C(C)(C)[C@@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)CC[C@]45C)[C@]3(C)CC[C@@]2([C@@H](O)CNC(=O)C2(NC(=O)c3ccc(Cl)cc3)COC2)CC1=O
• InChI: InChI=1S/C51H71ClN2O9/c1-28(2)38-34(55)24-50(36(56)25-53-43(61)51(26-62-27-51)54-40(57)29-11-13-30(52)14-12-29)22-20-46(7)31(39(38)50)15-16-35-47(46,8)19-21-49(10)45(5,6)37(17-18-48(35,49)9)63-42(60)33-23-32(41(58)59)44(33,3)4/h11-14,28,31-33,35-37,56H,15-27H2,1-10H3,(H,53,61)(H,54,57)(H,58,59)/t31-,32+,33-,35+,36+,37+,46-,47?,48-,49+,50+/m1/s1
• InChIKey: MITQJNFXFKUXGZ-RBEJXNEISA-N
• XLogP: 8.35
• TPSA: 168.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.59
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(3aR,5aR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[[3-[(4-chlorobenzoyl)amino]oxetane-3-carbonyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-3-[[(3aR,5aR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[[3-[(4-chlorobenzoyl)amino]oxetane-3-carbonyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 145344798) is cis-(1R,3S)-3-[[(3aR,5aR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[[3-[(4-chlorobenzoyl)amino]oxetane-3-carbonyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-3-[[(3aR,5aR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[[3-[(4-chlorobenzoyl)amino]oxetane-3-carbonyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-3-[[(3aR,5aR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[[3-[(4-chlorobenzoyl)amino]oxetane-3-carbonyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is CC(C)C1=C2[C@H]3CC[C@H]4C(C)(CC[C@@]5(C)C(C)(C)[C@@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)CC[C@]45C)[C@]3(C)CC[C@@]2([C@@H](O)CNC(=O)C2(NC(=O)c3ccc(Cl)cc3)COC2)CC1=O.

What is the InChIKey of cis-(1R,3S)-3-[[(3aR,5aR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[[3-[(4-chlorobenzoyl)amino]oxetane-3-carbonyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The InChIKey is MITQJNFXFKUXGZ-RBEJXNEISA-N. The full InChI is InChI=1S/C51H71ClN2O9/c1-28(2)38-34(55)24-50(36(56)25-53-43(61)51(26-62-27-51)54-40(57)29-11-13-30(52)14-12-29)22-20-46(7)31(39(38)50)15-16-35-47(46,8)19-21-49(10)45(5,6)37(17-18-48(35,49)9)63-42(60)33-23-32(41(58)59)44(33,3)4/h11-14,28,31-33,35-37,56H,15-27H2,1-10H3,(H,53,61)(H,54,57)(H,58,59)/t31-,32+,33-,35+,36+,37+,46-,47?,48-,49+,50+/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[(3aR,5aR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[[3-[(4-chlorobenzoyl)amino]oxetane-3-carbonyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

cis-(1R,3S)-3-[[(3aR,5aR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[[3-[(4-chlorobenzoyl)amino]oxetane-3-carbonyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 891.59 g/mol, XLogP of 8.35, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[(3aR,5aR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[[3-[(4-chlorobenzoyl)amino]oxetane-3-carbonyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 145344798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).