trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]-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

C53H78N2O6 — CID 135306333

About trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]-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)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]-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 135306333) has the molecular formula C53H78N2O6 and a molecular weight of 839.21 g/mol. Its IUPAC name is trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]-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)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]-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: 135306333
• Molecular Formula: C53H78N2O6
• Molecular Weight: 839.21 g/mol
• Exact Mass: 838.59
• IUPAC Name: trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]-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(C(=O)NC(C)(C)CN2CCCC2)CC1=O
• InChI: InChI=1S/C53H78N2O6/c1-33(2)41-37(56)30-52(44(58)54-46(3,4)32-55-27-15-16-28-55)26-25-50(10)35(42(41)52)19-20-40-49(9)23-21-39(47(5,6)38(49)22-24-51(40,50)11)53(45(59)60)29-36(48(53,7)8)43(57)61-31-34-17-13-12-14-18-34/h12-14,17-18,33,35-36,38-40H,15-16,19-32H2,1-11H3,(H,54,58)(H,59,60)/t35-,36+,38-,39+,40-,49-,50-,51-,52-,53-/m1/s1
• InChIKey: QTGUEEAKWSNKKG-LKEZVNMKSA-N
• XLogP: 10.43
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.21
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]-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)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]-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 135306333) is trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]-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)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]-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)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]-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(C(=O)NC(C)(C)CN2CCCC2)CC1=O.

What is the InChIKey of trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]-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 QTGUEEAKWSNKKG-LKEZVNMKSA-N. The full InChI is InChI=1S/C53H78N2O6/c1-33(2)41-37(56)30-52(44(58)54-46(3,4)32-55-27-15-16-28-55)26-25-50(10)35(42(41)52)19-20-40-49(9)23-21-39(47(5,6)38(49)22-24-51(40,50)11)53(45(59)60)29-36(48(53,7)8)43(57)61-31-34-17-13-12-14-18-34/h12-14,17-18,33,35-36,38-40H,15-16,19-32H2,1-11H3,(H,54,58)(H,59,60)/t35-,36+,38-,39+,40-,49-,50-,51-,52-,53-/m1/s1.

What are the key properties of trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]-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)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]-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 839.21 g/mol, XLogP of 10.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]-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 135306333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).