4-[(3aR,5aR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-(2-methoxyacetyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-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

C45H67NO6 — CID 145237847

About 4-[(3aR,5aR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-(2-methoxyacetyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-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,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-(2-methoxyacetyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-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 145237847) has the molecular formula C45H67NO6 and a molecular weight of 718.03 g/mol. Its IUPAC name is 4-[(3aR,5aR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-(2-methoxyacetyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-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,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-(2-methoxyacetyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-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: 145237847
• Molecular Formula: C45H67NO6
• Molecular Weight: 718.03 g/mol
• Exact Mass: 717.50
• IUPAC Name: 4-[(3aR,5aR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-(2-methoxyacetyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-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: COCC(=O)N(CC1CC1)C[C@H](O)[C@@]12CC[C@]3(C)[C@H](CC[C@H]4C3(C)CC[C@H]3C(C)(C)C(C5=CCC(C(=O)O)CC5)=CC[C@@]34C)C1=C(C(C)C)C(=O)C2
• InChI: InChI=1S/C45H67NO6/c1-27(2)38-33(47)23-45(36(48)25-46(24-28-9-10-28)37(49)26-52-8)22-21-43(6)32(39(38)45)15-16-35-42(5)19-17-31(29-11-13-30(14-12-29)40(50)51)41(3,4)34(42)18-20-44(35,43)7/h11,17,27-28,30,32,34-36,48H,9-10,12-16,18-26H2,1-8H3,(H,50,51)/t30?,32-,34+,35-,36+,42+,43-,44?,45+/m1/s1
• InChIKey: HQEKEXOEFFMUET-NPCHYBSDSA-N
• XLogP: 8.56
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.03
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,5aR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-(2-methoxyacetyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-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,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-(2-methoxyacetyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-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 145237847) is 4-[(3aR,5aR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-(2-methoxyacetyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-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,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-(2-methoxyacetyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-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,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-(2-methoxyacetyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-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 COCC(=O)N(CC1CC1)C[C@H](O)[C@@]12CC[C@]3(C)[C@H](CC[C@H]4C3(C)CC[C@H]3C(C)(C)C(C5=CCC(C(=O)O)CC5)=CC[C@@]34C)C1=C(C(C)C)C(=O)C2.

What is the InChIKey of 4-[(3aR,5aR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-(2-methoxyacetyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-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 HQEKEXOEFFMUET-NPCHYBSDSA-N. The full InChI is InChI=1S/C45H67NO6/c1-27(2)38-33(47)23-45(36(48)25-46(24-28-9-10-28)37(49)26-52-8)22-21-43(6)32(39(38)45)15-16-35-42(5)19-17-31(29-11-13-30(14-12-29)40(50)51)41(3,4)34(42)18-20-44(35,43)7/h11,17,27-28,30,32,34-36,48H,9-10,12-16,18-26H2,1-8H3,(H,50,51)/t30?,32-,34+,35-,36+,42+,43-,44?,45+/m1/s1.

What are the key properties of 4-[(3aR,5aR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-(2-methoxyacetyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-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,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-(2-methoxyacetyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-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 718.03 g/mol, XLogP of 8.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aR,5aR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[cyclopropylmethyl-(2-methoxyacetyl)amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-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 145237847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).