[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-butanoylpiperazin-1-yl)ethylamino]-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]phenyl] formate

C46H69N3O3 — CID 89403886

About [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-butanoylpiperazin-1-yl)ethylamino]-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]phenyl] formate

[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-butanoylpiperazin-1-yl)ethylamino]-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]phenyl] formate (PubChem CID 89403886) has the molecular formula C46H69N3O3 and a molecular weight of 712.08 g/mol. Its IUPAC name is [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-butanoylpiperazin-1-yl)ethylamino]-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]phenyl] formate.

Molecular Properties

• Compound Name: [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-butanoylpiperazin-1-yl)ethylamino]-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]phenyl] formate
• PubChem CID: 89403886
• Molecular Formula: C46H69N3O3
• Molecular Weight: 712.08 g/mol
• Exact Mass: 711.53
• IUPAC Name: [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-butanoylpiperazin-1-yl)ethylamino]-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]phenyl] formate
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCCN3CCN(C(=O)CCC)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(OC=O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C46H69N3O3/c1-9-10-40(51)49-29-27-48(28-30-49)26-25-47-46-22-17-35(32(2)3)41(46)37-15-16-39-43(6)20-18-36(33-11-13-34(14-12-33)52-31-50)42(4,5)38(43)19-21-45(39,8)44(37,7)23-24-46/h11-14,18,31,35,37-39,41,47H,2,9-10,15-17,19-30H2,1,3-8H3/t35-,37+,38-,39+,41+,43-,44+,45+,46-/m0/s1
• InChIKey: FSHQTKQKUJNPEZ-AFTNIYIUSA-N
• XLogP: 9.16
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.08
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-butanoylpiperazin-1-yl)ethylamino]-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]phenyl] formate?

The IUPAC name of [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-butanoylpiperazin-1-yl)ethylamino]-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]phenyl] formate (CID 89403886) is [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-butanoylpiperazin-1-yl)ethylamino]-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]phenyl] formate.

What is the SMILES notation for [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-butanoylpiperazin-1-yl)ethylamino]-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]phenyl] formate?

The canonical SMILES for [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-butanoylpiperazin-1-yl)ethylamino]-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]phenyl] formate is C=C(C)[C@@H]1CC[C@]2(NCCN3CCN(C(=O)CCC)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(OC=O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-butanoylpiperazin-1-yl)ethylamino]-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]phenyl] formate?

The InChIKey is FSHQTKQKUJNPEZ-AFTNIYIUSA-N. The full InChI is InChI=1S/C46H69N3O3/c1-9-10-40(51)49-29-27-48(28-30-49)26-25-47-46-22-17-35(32(2)3)41(46)37-15-16-39-43(6)20-18-36(33-11-13-34(14-12-33)52-31-50)42(4,5)38(43)19-21-45(39,8)44(37,7)23-24-46/h11-14,18,31,35,37-39,41,47H,2,9-10,15-17,19-30H2,1,3-8H3/t35-,37+,38-,39+,41+,43-,44+,45+,46-/m0/s1.

What are the key properties of [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-butanoylpiperazin-1-yl)ethylamino]-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]phenyl] formate?

[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-butanoylpiperazin-1-yl)ethylamino]-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]phenyl] formate has a molecular weight of 712.08 g/mol, XLogP of 9.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-butanoylpiperazin-1-yl)ethylamino]-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]phenyl] formate is sourced from PubChem (CID 89403886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).