4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-(cyclopropylmethylamino)-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]benzoic acid

C42H59NO4 — CID 135204603

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

4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-(cyclopropylmethylamino)-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]benzoic acid (PubChem CID 135204603) has the molecular formula C42H59NO4 and a molecular weight of 641.94 g/mol. Its IUPAC name is 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-(cyclopropylmethylamino)-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]benzoic acid.

Molecular Properties

• Compound Name: 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-(cyclopropylmethylamino)-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]benzoic acid
• PubChem CID: 135204603
• Molecular Formula: C42H59NO4
• Molecular Weight: 641.94 g/mol
• Exact Mass: 641.44
• IUPAC Name: 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-(cyclopropylmethylamino)-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]benzoic acid
• SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(O)CNCC2CC2)CC1=O
• InChI: InChI=1S/C42H59NO4/c1-25(2)35-31(44)22-42(34(45)24-43-23-26-8-9-26)21-20-40(6)30(36(35)42)14-15-33-39(5)18-16-29(27-10-12-28(13-11-27)37(46)47)38(3,4)32(39)17-19-41(33,40)7/h10-13,16,25-26,30,32-34,43,45H,8-9,14-15,17-24H2,1-7H3,(H,46,47)/t30-,32+,33-,34?,39+,40-,41-,42+/m1/s1
• InChIKey: ATUNEQNRSIBJLZ-GGFGWABNSA-N
• XLogP: 8.72
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.94
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-(cyclopropylmethylamino)-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]benzoic acid (CID 135204603) is 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-(cyclopropylmethylamino)-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]benzoic acid.

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

The canonical SMILES for 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-(cyclopropylmethylamino)-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]benzoic acid is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(O)CNCC2CC2)CC1=O.

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

The InChIKey is ATUNEQNRSIBJLZ-GGFGWABNSA-N. The full InChI is InChI=1S/C42H59NO4/c1-25(2)35-31(44)22-42(34(45)24-43-23-26-8-9-26)21-20-40(6)30(36(35)42)14-15-33-39(5)18-16-29(27-10-12-28(13-11-27)37(46)47)38(3,4)32(39)17-19-41(33,40)7/h10-13,16,25-26,30,32-34,43,45H,8-9,14-15,17-24H2,1-7H3,(H,46,47)/t30-,32+,33-,34?,39+,40-,41-,42+/m1/s1.

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

4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-(cyclopropylmethylamino)-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]benzoic acid has a molecular weight of 641.94 g/mol, XLogP of 8.72, 8 rotatable bonds, 3 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-[2-(cyclopropylmethylamino)-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]benzoic acid is sourced from PubChem (CID 135204603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).