4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[acetyl(cyclopropylmethyl)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

C45H63NO5 — CID 135215450

About 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[acetyl(cyclopropylmethyl)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,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[acetyl(cyclopropylmethyl)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 135215450) has the molecular formula C45H63NO5 and a molecular weight of 698.00 g/mol. Its IUPAC name is 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[acetyl(cyclopropylmethyl)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,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[acetyl(cyclopropylmethyl)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: 135215450
• Molecular Formula: C45H63NO5
• Molecular Weight: 698.00 g/mol
• Exact Mass: 697.47
• IUPAC Name: 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[acetyl(cyclopropylmethyl)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(CC4CC4)C(C)=O)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/C45H63NO5/c1-9-45-23-22-44(37(49)26-46(28(4)47)25-29-10-11-29)24-34(48)38(27(2)3)39(44)33(45)16-17-36-42(7)20-18-32(30-12-14-31(15-13-30)40(50)51)41(5,6)35(42)19-21-43(36,45)8/h12-15,18,27,29,33,35-37,49H,9-11,16-17,19-26H2,1-8H3,(H,50,51)/t33-,35+,36-,37+,42+,43-,44+,45-/m1/s1
• InChIKey: BGUHKMFKWQIRSZ-LNGKYZKTSA-N
• XLogP: 9.37
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.00
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[acetyl(cyclopropylmethyl)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,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[acetyl(cyclopropylmethyl)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 135215450) is 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[acetyl(cyclopropylmethyl)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,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[acetyl(cyclopropylmethyl)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,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[acetyl(cyclopropylmethyl)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(CC4CC4)C(C)=O)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,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[acetyl(cyclopropylmethyl)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 BGUHKMFKWQIRSZ-LNGKYZKTSA-N. The full InChI is InChI=1S/C45H63NO5/c1-9-45-23-22-44(37(49)26-46(28(4)47)25-29-10-11-29)24-34(48)38(27(2)3)39(44)33(45)16-17-36-42(7)20-18-32(30-12-14-31(15-13-30)40(50)51)41(5,6)35(42)19-21-43(36,45)8/h12-15,18,27,29,33,35-37,49H,9-11,16-17,19-26H2,1-8H3,(H,50,51)/t33-,35+,36-,37+,42+,43-,44+,45-/m1/s1.

What are the key properties of 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[acetyl(cyclopropylmethyl)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,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[acetyl(cyclopropylmethyl)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 698.00 g/mol, XLogP of 9.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-[acetyl(cyclopropylmethyl)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 135215450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).