trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[1-[2-(dimethylamino)ethyl]-5-phenylimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid

C62H85N5O6 — CID 135362343

About trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[1-[2-(dimethylamino)ethyl]-5-phenylimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid

trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[1-[2-(dimethylamino)ethyl]-5-phenylimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid (PubChem CID 135362343) has the molecular formula C62H85N5O6 and a molecular weight of 996.39 g/mol. Its IUPAC name is trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[1-[2-(dimethylamino)ethyl]-5-phenylimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[1-[2-(dimethylamino)ethyl]-5-phenylimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
• PubChem CID: 135362343
• Molecular Formula: C62H85N5O6
• Molecular Weight: 996.39 g/mol
• Exact Mass: 995.65
• IUPAC Name: trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[1-[2-(dimethylamino)ethyl]-5-phenylimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
• SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@]5(C)CC[C@H]([C@@]6(C(=O)O)C[C@@H](C(=O)OCc7ccccc7)C6(C)C)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NC(=O)N2CCCC2c2ncc(-c3ccccc3)n2CCN(C)C)CC1=O
• InChI: InChI=1S/C62H85N5O6/c1-39(2)50-46(68)36-61(64-55(72)67-32-18-23-44(67)52-63-37-45(41-21-16-13-17-22-41)66(52)34-33-65(10)11)31-30-59(8)42(51(50)61)24-25-49-58(7)28-26-48(56(3,4)47(58)27-29-60(49,59)9)62(54(70)71)35-43(57(62,5)6)53(69)73-38-40-19-14-12-15-20-40/h12-17,19-22,37,39,42-44,47-49H,18,23-36,38H2,1-11H3,(H,64,72)(H,70,71)/t42-,43+,44?,47-,48+,49-,58-,59-,60-,61-,62-/m1/s1
• InChIKey: ALGFVSHYJXDQKH-BGZPCWGDSA-N
• XLogP: 12.17
• TPSA: 134.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.39
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[1-[2-(dimethylamino)ethyl]-5-phenylimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid?

The IUPAC name of trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[1-[2-(dimethylamino)ethyl]-5-phenylimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid (CID 135362343) is trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[1-[2-(dimethylamino)ethyl]-5-phenylimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[1-[2-(dimethylamino)ethyl]-5-phenylimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[1-[2-(dimethylamino)ethyl]-5-phenylimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid is CC(C)C1=C2[C@H]3CC[C@@H]4[C@]5(C)CC[C@H]([C@@]6(C(=O)O)C[C@@H](C(=O)OCc7ccccc7)C6(C)C)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NC(=O)N2CCCC2c2ncc(-c3ccccc3)n2CCN(C)C)CC1=O.

What is the InChIKey of trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[1-[2-(dimethylamino)ethyl]-5-phenylimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid?

The InChIKey is ALGFVSHYJXDQKH-BGZPCWGDSA-N. The full InChI is InChI=1S/C62H85N5O6/c1-39(2)50-46(68)36-61(64-55(72)67-32-18-23-44(67)52-63-37-45(41-21-16-13-17-22-41)66(52)34-33-65(10)11)31-30-59(8)42(51(50)61)24-25-49-58(7)28-26-48(56(3,4)47(58)27-29-60(49,59)9)62(54(70)71)35-43(57(62,5)6)53(69)73-38-40-19-14-12-15-20-40/h12-17,19-22,37,39,42-44,47-49H,18,23-36,38H2,1-11H3,(H,64,72)(H,70,71)/t42-,43+,44?,47-,48+,49-,58-,59-,60-,61-,62-/m1/s1.

What are the key properties of trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[1-[2-(dimethylamino)ethyl]-5-phenylimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid?

trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[1-[2-(dimethylamino)ethyl]-5-phenylimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid has a molecular weight of 996.39 g/mol, XLogP of 12.17, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[1-[2-(dimethylamino)ethyl]-5-phenylimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 135362343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).