cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-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] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate

C57H83N5O4 — CID 140931056

About cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-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] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate

cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-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] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate (PubChem CID 140931056) has the molecular formula C57H83N5O4 and a molecular weight of 902.32 g/mol. Its IUPAC name is cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-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] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-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] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate
• PubChem CID: 140931056
• Molecular Formula: C57H83N5O4
• Molecular Weight: 902.32 g/mol
• Exact Mass: 901.64
• IUPAC Name: cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-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] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate
• SMILES: Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2C(=O)N[C@@]12CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](Cc7ccccc7)C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)C1=C(C(C)C)C(=O)C2
• InChI: InChI=1S/C57H83N5O4/c1-33(2)47-43(63)32-57(58-51(65)62-38-18-19-39(62)31-40(30-38)61-35(5)59-60-49(61)34(3)4)27-26-55(11)41(48(47)57)20-21-45-54(10)24-23-46(53(8,9)44(54)22-25-56(45,55)12)66-50(64)42-29-37(52(42,6)7)28-36-16-14-13-15-17-36/h13-17,33-34,37-42,44-46H,18-32H2,1-12H3,(H,58,65)/t37-,38?,39?,40?,41-,42-,44+,45-,46+,54+,55-,56-,57-/m1/s1
• InChIKey: PXBXKZYDZLGBKP-UQQZBEJCSA-N
• XLogP: 12.14
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.32
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-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] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate?

The IUPAC name of cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-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] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate (CID 140931056) is cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-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] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate.

What is the SMILES notation for cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-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] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate?

The canonical SMILES for cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-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] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate is Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2C(=O)N[C@@]12CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](Cc7ccccc7)C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)C1=C(C(C)C)C(=O)C2.

What is the InChIKey of cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-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] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate?

The InChIKey is PXBXKZYDZLGBKP-UQQZBEJCSA-N. The full InChI is InChI=1S/C57H83N5O4/c1-33(2)47-43(63)32-57(58-51(65)62-38-18-19-39(62)31-40(30-38)61-35(5)59-60-49(61)34(3)4)27-26-55(11)41(48(47)57)20-21-45-54(10)24-23-46(53(8,9)44(54)22-25-56(45,55)12)66-50(64)42-29-37(52(42,6)7)28-36-16-14-13-15-17-36/h13-17,33-34,37-42,44-46H,18-32H2,1-12H3,(H,58,65)/t37-,38?,39?,40?,41-,42-,44+,45-,46+,54+,55-,56-,57-/m1/s1.

What are the key properties of cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-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] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate?

cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-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] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate has a molecular weight of 902.32 g/mol, XLogP of 12.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-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] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate is sourced from PubChem (CID 140931056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).