cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[4-amino-2-[(4-chlorobenzoyl)amino]butyl]amino]-1-hydroxyethyl]-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

C50H74ClN3O7 — CID 130199691

About cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[4-amino-2-[(4-chlorobenzoyl)amino]butyl]amino]-1-hydroxyethyl]-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-[(1R)-2-[[4-amino-2-[(4-chlorobenzoyl)amino]butyl]amino]-1-hydroxyethyl]-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 130199691) has the molecular formula C50H74ClN3O7 and a molecular weight of 864.61 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[4-amino-2-[(4-chlorobenzoyl)amino]butyl]amino]-1-hydroxyethyl]-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-[(1R)-2-[[4-amino-2-[(4-chlorobenzoyl)amino]butyl]amino]-1-hydroxyethyl]-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: 130199691
• Molecular Formula: C50H74ClN3O7
• Molecular Weight: 864.61 g/mol
• Exact Mass: 863.52
• IUPAC Name: cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[4-amino-2-[(4-chlorobenzoyl)amino]butyl]amino]-1-hydroxyethyl]-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([C@@H](O)CNCC(CCN)NC(=O)c2ccc(Cl)cc2)CC1=O
• InChI: InChI=1S/C50H74ClN3O7/c1-28(2)40-35(55)25-50(38(56)27-53-26-31(18-23-52)54-42(57)29-10-12-30(51)13-11-29)22-21-48(8)32(41(40)50)14-15-37-47(7)19-17-39(46(5,6)36(47)16-20-49(37,48)9)61-44(60)34-24-33(43(58)59)45(34,3)4/h10-13,28,31-34,36-39,53,56H,14-27,52H2,1-9H3,(H,54,57)(H,58,59)/t31?,32-,33+,34-,36+,37-,38+,39+,47+,48-,49-,50+/m1/s1
• InChIKey: HNTCXLKVRFPQMA-RPHUNPHGSA-N
• XLogP: 8.38
• TPSA: 168.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.61
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[4-amino-2-[(4-chlorobenzoyl)amino]butyl]amino]-1-hydroxyethyl]-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-[(1R)-2-[[4-amino-2-[(4-chlorobenzoyl)amino]butyl]amino]-1-hydroxyethyl]-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 130199691) is cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[4-amino-2-[(4-chlorobenzoyl)amino]butyl]amino]-1-hydroxyethyl]-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-[(1R)-2-[[4-amino-2-[(4-chlorobenzoyl)amino]butyl]amino]-1-hydroxyethyl]-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-[(1R)-2-[[4-amino-2-[(4-chlorobenzoyl)amino]butyl]amino]-1-hydroxyethyl]-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([C@@H](O)CNCC(CCN)NC(=O)c2ccc(Cl)cc2)CC1=O.

What is the InChIKey of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[4-amino-2-[(4-chlorobenzoyl)amino]butyl]amino]-1-hydroxyethyl]-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 HNTCXLKVRFPQMA-RPHUNPHGSA-N. The full InChI is InChI=1S/C50H74ClN3O7/c1-28(2)40-35(55)25-50(38(56)27-53-26-31(18-23-52)54-42(57)29-10-12-30(51)13-11-29)22-21-48(8)32(41(40)50)14-15-37-47(7)19-17-39(46(5,6)36(47)16-20-49(37,48)9)61-44(60)34-24-33(43(58)59)45(34,3)4/h10-13,28,31-34,36-39,53,56H,14-27,52H2,1-9H3,(H,54,57)(H,58,59)/t31?,32-,33+,34-,36+,37-,38+,39+,47+,48-,49-,50+/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[[4-amino-2-[(4-chlorobenzoyl)amino]butyl]amino]-1-hydroxyethyl]-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-[(1R)-2-[[4-amino-2-[(4-chlorobenzoyl)amino]butyl]amino]-1-hydroxyethyl]-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 864.61 g/mol, XLogP of 8.38, 13 rotatable bonds, 5 hydrogen bond donors, and 8 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-[(1R)-2-[[4-amino-2-[(4-chlorobenzoyl)amino]butyl]amino]-1-hydroxyethyl]-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 130199691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).