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

C62H86N2O7 — CID 135306331

About trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[2-[[2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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-2-oxo-3a-[2-[[2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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 135306331) has the molecular formula C62H86N2O7 and a molecular weight of 971.38 g/mol. Its IUPAC name is trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[2-[[2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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-2-oxo-3a-[2-[[2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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: 135306331
• Molecular Formula: C62H86N2O7
• Molecular Weight: 971.38 g/mol
• Exact Mass: 970.64
• IUPAC Name: trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[2-[[2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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)N2CCCC2CN2CCCC2COCc2ccccc2)CC1=O
• InChI: InChI=1S/C62H86N2O7/c1-40(2)51-47(65)35-61(54(67)64-33-17-22-43(64)36-63-32-16-23-44(63)39-70-37-41-18-12-10-13-19-41)31-30-59(8)45(52(51)61)24-25-50-58(7)28-26-49(56(3,4)48(58)27-29-60(50,59)9)62(55(68)69)34-46(57(62,5)6)53(66)71-38-42-20-14-11-15-21-42/h10-15,18-21,40,43-46,48-50H,16-17,22-39H2,1-9H3,(H,68,69)/t43?,44?,45-,46+,48-,49+,50-,58-,59-,60-,61-,62-/m1/s1
• InChIKey: HJTCPQNBLHKGPA-BDYJIDBTSA-N
• XLogP: 12.12
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.38
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-2-oxo-3a-[2-[[2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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-2-oxo-3a-[2-[[2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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 135306331) is trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[2-[[2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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-2-oxo-3a-[2-[[2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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-2-oxo-3a-[2-[[2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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)N2CCCC2CN2CCCC2COCc2ccccc2)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-2-oxo-3a-[2-[[2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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 HJTCPQNBLHKGPA-BDYJIDBTSA-N. The full InChI is InChI=1S/C62H86N2O7/c1-40(2)51-47(65)35-61(54(67)64-33-17-22-43(64)36-63-32-16-23-44(63)39-70-37-41-18-12-10-13-19-41)31-30-59(8)45(52(51)61)24-25-50-58(7)28-26-49(56(3,4)48(58)27-29-60(50,59)9)62(55(68)69)34-46(57(62,5)6)53(66)71-38-42-20-14-11-15-21-42/h10-15,18-21,40,43-46,48-50H,16-17,22-39H2,1-9H3,(H,68,69)/t43?,44?,45-,46+,48-,49+,50-,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)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[2-[[2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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-2-oxo-3a-[2-[[2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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 971.38 g/mol, XLogP of 12.12, 13 rotatable bonds, 1 hydrogen bond donors, and 7 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-2-oxo-3a-[2-[[2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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 135306331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).