2-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-ethylpiperazine-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]acetic acid

C38H62N2O3 — CID 118037426

About 2-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-ethylpiperazine-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]acetic acid

2-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-ethylpiperazine-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]acetic acid (PubChem CID 118037426) has the molecular formula C38H62N2O3 and a molecular weight of 594.93 g/mol. Its IUPAC name is 2-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-ethylpiperazine-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-ethylpiperazine-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]acetic acid
• PubChem CID: 118037426
• Molecular Formula: C38H62N2O3
• Molecular Weight: 594.93 g/mol
• Exact Mass: 594.48
• IUPAC Name: 2-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-ethylpiperazine-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]acetic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCN(CC)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@@H](CC(=O)O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C38H62N2O3/c1-9-39-20-22-40(23-21-39)33(43)38-17-13-27(25(2)3)32(38)28-10-11-30-35(6)15-12-26(24-31(41)42)34(4,5)29(35)14-16-37(30,8)36(28,7)18-19-38/h26-30,32H,2,9-24H2,1,3-8H3,(H,41,42)/t26-,27-,28+,29+,30+,32+,35+,36+,37+,38-/m0/s1
• InChIKey: PITRHJXQNQEYSC-IBXTXZAQSA-N
• XLogP: 7.90
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.93
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-ethylpiperazine-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]acetic acid?

The IUPAC name of 2-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-ethylpiperazine-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]acetic acid (CID 118037426) is 2-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-ethylpiperazine-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]acetic acid.

What is the SMILES notation for 2-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-ethylpiperazine-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]acetic acid?

The canonical SMILES for 2-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-ethylpiperazine-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]acetic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCN(CC)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@@H](CC(=O)O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 2-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-ethylpiperazine-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]acetic acid?

The InChIKey is PITRHJXQNQEYSC-IBXTXZAQSA-N. The full InChI is InChI=1S/C38H62N2O3/c1-9-39-20-22-40(23-21-39)33(43)38-17-13-27(25(2)3)32(38)28-10-11-30-35(6)15-12-26(24-31(41)42)34(4,5)29(35)14-16-37(30,8)36(28,7)18-19-38/h26-30,32H,2,9-24H2,1,3-8H3,(H,41,42)/t26-,27-,28+,29+,30+,32+,35+,36+,37+,38-/m0/s1.

What are the key properties of 2-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-ethylpiperazine-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]acetic acid?

2-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-ethylpiperazine-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]acetic acid has a molecular weight of 594.93 g/mol, XLogP of 7.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-ethylpiperazine-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]acetic acid is sourced from PubChem (CID 118037426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).