trans-(1R,3S)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid

C53H76N2O8 — CID 135261256

About trans-(1R,3S)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid

trans-(1R,3S)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid (PubChem CID 135261256) has the molecular formula C53H76N2O8 and a molecular weight of 869.20 g/mol. Its IUPAC name is trans-(1R,3S)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,3S)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
• PubChem CID: 135261256
• Molecular Formula: C53H76N2O8
• Molecular Weight: 869.20 g/mol
• Exact Mass: 868.56
• IUPAC Name: trans-(1R,3S)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]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]-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)C2(NC(=O)OC(C)(C)C)CC2)CC1=O
• InChI: InChI=1S/C53H76N2O8/c1-31(2)39-35(56)29-52(54-42(58)51(26-27-51)55-44(61)63-45(3,4)5)25-24-49(11)33(40(39)52)18-19-38-48(10)22-20-37(46(6,7)36(48)21-23-50(38,49)12)53(43(59)60)28-34(47(53,8)9)41(57)62-30-32-16-14-13-15-17-32/h13-17,31,33-34,36-38H,18-30H2,1-12H3,(H,54,58)(H,55,61)(H,59,60)/t33-,34-,36-,37+,38-,48-,49-,50-,52-,53+/m1/s1
• InChIKey: SUNVISKMMLZYRL-ANNYJUFVSA-N
• XLogP: 10.37
• TPSA: 148.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.20
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid?

The IUPAC name of trans-(1R,3S)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid (CID 135261256) is trans-(1R,3S)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,3S)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid?

The canonical SMILES for trans-(1R,3S)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]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]-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)C2(NC(=O)OC(C)(C)C)CC2)CC1=O.

What is the InChIKey of trans-(1R,3S)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid?

The InChIKey is SUNVISKMMLZYRL-ANNYJUFVSA-N. The full InChI is InChI=1S/C53H76N2O8/c1-31(2)39-35(56)29-52(54-42(58)51(26-27-51)55-44(61)63-45(3,4)5)25-24-49(11)33(40(39)52)18-19-38-48(10)22-20-37(46(6,7)36(48)21-23-50(38,49)12)53(43(59)60)28-34(47(53,8)9)41(57)62-30-32-16-14-13-15-17-32/h13-17,31,33-34,36-38H,18-30H2,1-12H3,(H,54,58)(H,55,61)(H,59,60)/t33-,34-,36-,37+,38-,48-,49-,50-,52-,53+/m1/s1.

What are the key properties of trans-(1R,3S)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid?

trans-(1R,3S)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid has a molecular weight of 869.20 g/mol, XLogP of 10.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 135261256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).