4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[(1R)-2-[cyclobutylmethyl-[2-(dimethylamino)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]benzoic acid

C48H70N2O5 — CID 135215457

About 4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[(1R)-2-[cyclobutylmethyl-[2-(dimethylamino)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]benzoic acid

4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[(1R)-2-[cyclobutylmethyl-[2-(dimethylamino)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]benzoic acid (PubChem CID 135215457) has the molecular formula C48H70N2O5 and a molecular weight of 755.10 g/mol. Its IUPAC name is 4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[(1R)-2-[cyclobutylmethyl-[2-(dimethylamino)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]benzoic acid.

Molecular Properties

• Compound Name: 4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[(1R)-2-[cyclobutylmethyl-[2-(dimethylamino)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]benzoic acid
• PubChem CID: 135215457
• Molecular Formula: C48H70N2O5
• Molecular Weight: 755.10 g/mol
• Exact Mass: 754.53
• IUPAC Name: 4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[(1R)-2-[cyclobutylmethyl-[2-(dimethylamino)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]benzoic acid
• SMILES: CC[C@@]12CC[C@@]3([C@@H](O)CN(CC4CCC4)C(=O)CN(C)C)CC(=O)C(C(C)C)=C3[C@H]1CC[C@@H]1[C@@]3(C)CC=C(c4ccc(C(=O)O)cc4)C(C)(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C48H70N2O5/c1-10-48-25-24-47(39(52)28-50(27-31-12-11-13-31)40(53)29-49(8)9)26-36(51)41(30(2)3)42(47)35(48)18-19-38-45(6)22-20-34(32-14-16-33(17-15-32)43(54)55)44(4,5)37(45)21-23-46(38,48)7/h14-17,20,30-31,35,37-39,52H,10-13,18-19,21-29H2,1-9H3,(H,54,55)/t35-,37-,38-,39+,45+,46-,47+,48-/m1/s1
• InChIKey: XCAILLUCNNXEFR-YQWDKLRYSA-N
• XLogP: 9.30
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.10
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[(1R)-2-[cyclobutylmethyl-[2-(dimethylamino)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]benzoic acid?

The IUPAC name of 4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[(1R)-2-[cyclobutylmethyl-[2-(dimethylamino)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]benzoic acid (CID 135215457) is 4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[(1R)-2-[cyclobutylmethyl-[2-(dimethylamino)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]benzoic acid.

What is the SMILES notation for 4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[(1R)-2-[cyclobutylmethyl-[2-(dimethylamino)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]benzoic acid?

The canonical SMILES for 4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[(1R)-2-[cyclobutylmethyl-[2-(dimethylamino)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]benzoic acid is CC[C@@]12CC[C@@]3([C@@H](O)CN(CC4CCC4)C(=O)CN(C)C)CC(=O)C(C(C)C)=C3[C@H]1CC[C@@H]1[C@@]3(C)CC=C(c4ccc(C(=O)O)cc4)C(C)(C)[C@H]3CC[C@]12C.

What is the InChIKey of 4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[(1R)-2-[cyclobutylmethyl-[2-(dimethylamino)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]benzoic acid?

The InChIKey is XCAILLUCNNXEFR-YQWDKLRYSA-N. The full InChI is InChI=1S/C48H70N2O5/c1-10-48-25-24-47(39(52)28-50(27-31-12-11-13-31)40(53)29-49(8)9)26-36(51)41(30(2)3)42(47)35(48)18-19-38-45(6)22-20-34(32-14-16-33(17-15-32)43(54)55)44(4,5)37(45)21-23-46(38,48)7/h14-17,20,30-31,35,37-39,52H,10-13,18-19,21-29H2,1-9H3,(H,54,55)/t35-,37-,38-,39+,45+,46-,47+,48-/m1/s1.

What are the key properties of 4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[(1R)-2-[cyclobutylmethyl-[2-(dimethylamino)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]benzoic acid?

4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[(1R)-2-[cyclobutylmethyl-[2-(dimethylamino)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]benzoic acid has a molecular weight of 755.10 g/mol, XLogP of 9.30, 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,7aS,11aS,11bR,13aS)-3a-[(1R)-2-[cyclobutylmethyl-[2-(dimethylamino)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]benzoic acid is sourced from PubChem (CID 135215457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).