4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-1-hydroxyethyl]-5a-ethyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid

C49H72N2O6 — CID 135274845

About 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-1-hydroxyethyl]-5a-ethyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid

4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-1-hydroxyethyl]-5a-ethyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 135274845) has the molecular formula C49H72N2O6 and a molecular weight of 785.12 g/mol. Its IUPAC name is 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-1-hydroxyethyl]-5a-ethyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-1-hydroxyethyl]-5a-ethyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 135274845
• Molecular Formula: C49H72N2O6
• Molecular Weight: 785.12 g/mol
• Exact Mass: 784.54
• IUPAC Name: 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-1-hydroxyethyl]-5a-ethyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
• SMILES: CC[C@@]12CC[C@@]3([C@@H](O)CN(CC4CC4)C(=O)CN4CCCC4=O)CC(=O)C(C(C)C)=C3[C@H]1CC[C@@H]1[C@@]3(C)CC=C(C4=CCC(C(=O)O)CC4)C(C)(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C49H72N2O6/c1-8-49-24-23-48(39(53)28-51(27-31-11-12-31)41(55)29-50-25-9-10-40(50)54)26-36(52)42(30(2)3)43(48)35(49)17-18-38-46(6)21-19-34(32-13-15-33(16-14-32)44(56)57)45(4,5)37(46)20-22-47(38,49)7/h13,19,30-31,33,35,37-39,53H,8-12,14-18,20-29H2,1-7H3,(H,56,57)/t33?,35-,37+,38-,39+,46+,47-,48+,49-/m1/s1
• InChIKey: OMDPRZDUNOYFEL-PVJIOOGGSA-N
• XLogP: 8.93
• TPSA: 115.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.12
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-1-hydroxyethyl]-5a-ethyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-1-hydroxyethyl]-5a-ethyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid (CID 135274845) is 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-1-hydroxyethyl]-5a-ethyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-1-hydroxyethyl]-5a-ethyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-1-hydroxyethyl]-5a-ethyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid is CC[C@@]12CC[C@@]3([C@@H](O)CN(CC4CC4)C(=O)CN4CCCC4=O)CC(=O)C(C(C)C)=C3[C@H]1CC[C@@H]1[C@@]3(C)CC=C(C4=CCC(C(=O)O)CC4)C(C)(C)[C@@H]3CC[C@]12C.

What is the InChIKey of 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-1-hydroxyethyl]-5a-ethyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is OMDPRZDUNOYFEL-PVJIOOGGSA-N. The full InChI is InChI=1S/C49H72N2O6/c1-8-49-24-23-48(39(53)28-51(27-31-11-12-31)41(55)29-50-25-9-10-40(50)54)26-36(52)42(30(2)3)43(48)35(49)17-18-38-46(6)21-19-34(32-13-15-33(16-14-32)44(56)57)45(4,5)37(46)20-22-47(38,49)7/h13,19,30-31,33,35,37-39,53H,8-12,14-18,20-29H2,1-7H3,(H,56,57)/t33?,35-,37+,38-,39+,46+,47-,48+,49-/m1/s1.

What are the key properties of 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-1-hydroxyethyl]-5a-ethyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid?

4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-1-hydroxyethyl]-5a-ethyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 785.12 g/mol, XLogP of 8.93, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-1-hydroxyethyl]-5a-ethyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 135274845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).