cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-3a-[(1R)-1-hydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-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

C51H77N3O6 — CID 130199151

About cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-3a-[(1R)-1-hydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-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)-3a-[(1R)-1-hydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-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 130199151) has the molecular formula C51H77N3O6 and a molecular weight of 828.19 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-3a-[(1R)-1-hydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-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)-3a-[(1R)-1-hydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-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: 130199151
• Molecular Formula: C51H77N3O6
• Molecular Weight: 828.19 g/mol
• Exact Mass: 827.58
• IUPAC Name: cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-3a-[(1R)-1-hydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-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=C2C3CC[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)CNCc2ccc(N3CCN(C)CC3)cc2)CC1=O
• InChI: InChI=1S/C51H77N3O6/c1-31(2)42-37(55)28-51(40(56)30-52-29-32-11-13-33(14-12-32)54-25-23-53(10)24-26-54)22-21-49(8)34(43(42)51)15-16-39-48(7)19-18-41(47(5,6)38(48)17-20-50(39,49)9)60-45(59)36-27-35(44(57)58)46(36,3)4/h11-14,31,34-36,38-41,52,56H,15-30H2,1-10H3,(H,57,58)/t34?,35-,36+,38-,39+,40-,41-,48-,49+,50+,51-/m0/s1
• InChIKey: PINICGGZPUFUBZ-NCXDVFQDSA-N
• XLogP: 8.53
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.19
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-3a-[(1R)-1-hydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-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)-3a-[(1R)-1-hydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-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 130199151) is cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-3a-[(1R)-1-hydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-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)-3a-[(1R)-1-hydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-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)-3a-[(1R)-1-hydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-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=C2C3CC[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)CNCc2ccc(N3CCN(C)CC3)cc2)CC1=O.

What is the InChIKey of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-3a-[(1R)-1-hydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-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 PINICGGZPUFUBZ-NCXDVFQDSA-N. The full InChI is InChI=1S/C51H77N3O6/c1-31(2)42-37(55)28-51(40(56)30-52-29-32-11-13-33(14-12-32)54-25-23-53(10)24-26-54)22-21-49(8)34(43(42)51)15-16-39-48(7)19-18-41(47(5,6)38(48)17-20-50(39,49)9)60-45(59)36-27-35(44(57)58)46(36,3)4/h11-14,31,34-36,38-41,52,56H,15-30H2,1-10H3,(H,57,58)/t34?,35-,36+,38-,39+,40-,41-,48-,49+,50+,51-/m0/s1.

What are the key properties of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-3a-[(1R)-1-hydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-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)-3a-[(1R)-1-hydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-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 828.19 g/mol, XLogP of 8.53, 10 rotatable bonds, 3 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)-3a-[(1R)-1-hydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-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 130199151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).