methyl 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,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]cyclopent-2-en-1-yl]acetate

C37H57NO2 — CID 86692377

About methyl 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,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]cyclopent-2-en-1-yl]acetate

methyl 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,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]cyclopent-2-en-1-yl]acetate (PubChem CID 86692377) has the molecular formula C37H57NO2 and a molecular weight of 547.87 g/mol. Its IUPAC name is methyl 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,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]cyclopent-2-en-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,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]cyclopent-2-en-1-yl]acetate
• PubChem CID: 86692377
• Molecular Formula: C37H57NO2
• Molecular Weight: 547.87 g/mol
• Exact Mass: 547.44
• IUPAC Name: methyl 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,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]cyclopent-2-en-1-yl]acetate
• SMILES: C=C(C)[C@@H]1CC[C@]2(N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC(CC(=O)OC)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C37H57NO2/c1-23(2)26-13-18-37(38)20-19-35(6)28(32(26)37)11-12-30-34(5)16-14-27(25-10-9-24(21-25)22-31(39)40-8)33(3,4)29(34)15-17-36(30,35)7/h14,21,24,26,28-30,32H,1,9-13,15-20,22,38H2,2-8H3/t24?,26-,28+,29-,30+,32+,34-,35+,36+,37-/m0/s1
• InChIKey: BRRXVRNELYKCAP-QNIICXISSA-N
• XLogP: 8.79
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.87
LogP ≤ 5	8.79
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 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,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]cyclopent-2-en-1-yl]acetate?

The IUPAC name of methyl 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,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]cyclopent-2-en-1-yl]acetate (CID 86692377) is methyl 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,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]cyclopent-2-en-1-yl]acetate.

What is the SMILES notation for methyl 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,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]cyclopent-2-en-1-yl]acetate?

The canonical SMILES for methyl 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,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]cyclopent-2-en-1-yl]acetate is C=C(C)[C@@H]1CC[C@]2(N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC(CC(=O)OC)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of methyl 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,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]cyclopent-2-en-1-yl]acetate?

The InChIKey is BRRXVRNELYKCAP-QNIICXISSA-N. The full InChI is InChI=1S/C37H57NO2/c1-23(2)26-13-18-37(38)20-19-35(6)28(32(26)37)11-12-30-34(5)16-14-27(25-10-9-24(21-25)22-31(39)40-8)33(3,4)29(34)15-17-36(30,35)7/h14,21,24,26,28-30,32H,1,9-13,15-20,22,38H2,2-8H3/t24?,26-,28+,29-,30+,32+,34-,35+,36+,37-/m0/s1.

What are the key properties of methyl 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,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]cyclopent-2-en-1-yl]acetate?

methyl 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,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]cyclopent-2-en-1-yl]acetate has a molecular weight of 547.87 g/mol, XLogP of 8.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,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]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 86692377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).