methyl 4-[(1R,5aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate

C37H53NO2 — CID 144681861

About methyl 4-[(1R,5aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate

methyl 4-[(1R,5aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate (PubChem CID 144681861) has the molecular formula C37H53NO2 and a molecular weight of 543.84 g/mol. Its IUPAC name is methyl 4-[(1R,5aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1R,5aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
• PubChem CID: 144681861
• Molecular Formula: C37H53NO2
• Molecular Weight: 543.84 g/mol
• Exact Mass: 543.41
• IUPAC Name: methyl 4-[(1R,5aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
• SMILES: C=C(C)[C@@H]1CCC2(N)CC[C@]3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)OC)cc6)C(C)(C)C5CCC43C)[C@@H]12
• InChI: InChI=1S/C37H53NO2/c1-23(2)26-15-20-37(38)22-21-35(6)28(31(26)37)13-14-30-34(5)18-16-27(24-9-11-25(12-10-24)32(39)40-8)33(3,4)29(34)17-19-36(30,35)7/h9-12,16,26,28-31H,1,13-15,17-22,38H2,2-8H3/t26-,28?,29?,30?,31+,34?,35+,36?,37?/m0/s1
• InChIKey: YWAOPMYURACBJP-IMHWRASNSA-N
• XLogP: 8.84
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.84
LogP ≤ 5	8.84
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 methyl 4-[(1R,5aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The IUPAC name of methyl 4-[(1R,5aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate (CID 144681861) is methyl 4-[(1R,5aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate.

What is the SMILES notation for methyl 4-[(1R,5aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The canonical SMILES for methyl 4-[(1R,5aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate is C=C(C)[C@@H]1CCC2(N)CC[C@]3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)OC)cc6)C(C)(C)C5CCC43C)[C@@H]12.

What is the InChIKey of methyl 4-[(1R,5aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The InChIKey is YWAOPMYURACBJP-IMHWRASNSA-N. The full InChI is InChI=1S/C37H53NO2/c1-23(2)26-15-20-37(38)22-21-35(6)28(31(26)37)13-14-30-34(5)18-16-27(24-9-11-25(12-10-24)32(39)40-8)33(3,4)29(34)17-19-36(30,35)7/h9-12,16,26,28-31H,1,13-15,17-22,38H2,2-8H3/t26-,28?,29?,30?,31+,34?,35+,36?,37?/m0/s1.

What are the key properties of methyl 4-[(1R,5aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

methyl 4-[(1R,5aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate has a molecular weight of 543.84 g/mol, XLogP of 8.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1R,5aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate is sourced from PubChem (CID 144681861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).