cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(4-methoxyphenyl)methoxycarbonylamino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate

C53H71NO8 — CID 134260014

About cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(4-methoxyphenyl)methoxycarbonylamino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate

cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(4-methoxyphenyl)methoxycarbonylamino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate (PubChem CID 134260014) has the molecular formula C53H71NO8 and a molecular weight of 850.15 g/mol. Its IUPAC name is cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(4-methoxyphenyl)methoxycarbonylamino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate.

Molecular Properties

• Compound Name: cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(4-methoxyphenyl)methoxycarbonylamino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate
• PubChem CID: 134260014
• Molecular Formula: C53H71NO8
• Molecular Weight: 850.15 g/mol
• Exact Mass: 849.52
• IUPAC Name: cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(4-methoxyphenyl)methoxycarbonylamino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate
• SMILES: COc1ccc(COC(=O)N[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](OC(=O)[C@H]7C[C@@H](C(=O)OCc8ccccc8)C7(C)C)C(C)(C)[C@@H]6CC[C@]54C)C2=C(C(C)C)C(=O)C3)cc1
• InChI: InChI=1S/C53H71NO8/c1-32(2)43-39(55)29-53(54-47(58)61-31-34-16-18-35(59-10)19-17-34)27-26-51(8)36(44(43)53)20-21-41-50(7)24-23-42(49(5,6)40(50)22-25-52(41,51)9)62-46(57)38-28-37(48(38,3)4)45(56)60-30-33-14-12-11-13-15-33/h11-19,32,36-38,40-42H,20-31H2,1-10H3,(H,54,58)/t36-,37+,38-,40+,41-,42+,50+,51-,52-,53-/m1/s1
• InChIKey: NTMYSGJKFLWWRB-UUOITZQUSA-N
• XLogP: 10.97
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.15
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(4-methoxyphenyl)methoxycarbonylamino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate?

The IUPAC name of cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(4-methoxyphenyl)methoxycarbonylamino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate (CID 134260014) is cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(4-methoxyphenyl)methoxycarbonylamino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate.

What is the SMILES notation for cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(4-methoxyphenyl)methoxycarbonylamino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate?

The canonical SMILES for cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(4-methoxyphenyl)methoxycarbonylamino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate is COc1ccc(COC(=O)N[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](OC(=O)[C@H]7C[C@@H](C(=O)OCc8ccccc8)C7(C)C)C(C)(C)[C@@H]6CC[C@]54C)C2=C(C(C)C)C(=O)C3)cc1.

What is the InChIKey of cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(4-methoxyphenyl)methoxycarbonylamino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate?

The InChIKey is NTMYSGJKFLWWRB-UUOITZQUSA-N. The full InChI is InChI=1S/C53H71NO8/c1-32(2)43-39(55)29-53(54-47(58)61-31-34-16-18-35(59-10)19-17-34)27-26-51(8)36(44(43)53)20-21-41-50(7)24-23-42(49(5,6)40(50)22-25-52(41,51)9)62-46(57)38-28-37(48(38,3)4)45(56)60-30-33-14-12-11-13-15-33/h11-19,32,36-38,40-42H,20-31H2,1-10H3,(H,54,58)/t36-,37+,38-,40+,41-,42+,50+,51-,52-,53-/m1/s1.

What are the key properties of cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(4-methoxyphenyl)methoxycarbonylamino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate?

cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(4-methoxyphenyl)methoxycarbonylamino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate has a molecular weight of 850.15 g/mol, XLogP of 10.97, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(4-methoxyphenyl)methoxycarbonylamino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 134260014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).