cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-isocyanato-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

C45H61NO6 — CID 129056551

About cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-isocyanato-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-isocyanato-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 129056551) has the molecular formula C45H61NO6 and a molecular weight of 711.98 g/mol. Its IUPAC name is cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-isocyanato-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-isocyanato-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: 129056551
• Molecular Formula: C45H61NO6
• Molecular Weight: 711.98 g/mol
• Exact Mass: 711.45
• IUPAC Name: cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-isocyanato-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: 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)OCc7ccccc7)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(N=C=O)CC1=O
• InChI: InChI=1S/C45H61NO6/c1-27(2)36-32(48)24-45(46-26-47)22-21-43(8)29(37(36)45)15-16-34-42(7)19-18-35(41(5,6)33(42)17-20-44(34,43)9)52-39(50)31-23-30(40(31,3)4)38(49)51-25-28-13-11-10-12-14-28/h10-14,27,29-31,33-35H,15-25H2,1-9H3/t29-,30+,31-,33+,34-,35+,42+,43-,44-,45-/m1/s1
• InChIKey: YLTXQWJNNAVYES-VHHVUEGTSA-N
• XLogP: 9.37
• TPSA: 99.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.98
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-isocyanato-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-isocyanato-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 129056551) is cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-isocyanato-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-isocyanato-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-isocyanato-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 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)OCc7ccccc7)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(N=C=O)CC1=O.

What is the InChIKey of cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-isocyanato-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 YLTXQWJNNAVYES-VHHVUEGTSA-N. The full InChI is InChI=1S/C45H61NO6/c1-27(2)36-32(48)24-45(46-26-47)22-21-43(8)29(37(36)45)15-16-34-42(7)19-18-35(41(5,6)33(42)17-20-44(34,43)9)52-39(50)31-23-30(40(31,3)4)38(49)51-25-28-13-11-10-12-14-28/h10-14,27,29-31,33-35H,15-25H2,1-9H3/t29-,30+,31-,33+,34-,35+,42+,43-,44-,45-/m1/s1.

What are the key properties of cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-isocyanato-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-isocyanato-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 711.98 g/mol, XLogP of 9.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-isocyanato-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 129056551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).