[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[4-(2-cyclopentylacetyl)piperazin-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

C49H73N3O3 — CID 89403881

About [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[4-(2-cyclopentylacetyl)piperazin-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-(2-cyclopentylacetyl)piperazin-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 89403881) has the molecular formula C49H73N3O3 and a molecular weight of 752.14 g/mol. Its IUPAC name is [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[4-(2-cyclopentylacetyl)piperazin-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-(2-cyclopentylacetyl)piperazin-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: 89403881
• Molecular Formula: C49H73N3O3
• Molecular Weight: 752.14 g/mol
• Exact Mass: 751.57
• IUPAC Name: [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[4-(2-cyclopentylacetyl)piperazin-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)CC4CCCC4)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/C49H73N3O3/c1-34(2)38-18-23-49(50-26-27-51-28-30-52(31-29-51)43(54)32-35-10-8-9-11-35)25-24-47(6)40(44(38)49)16-17-42-46(5)21-19-39(36-12-14-37(15-13-36)55-33-53)45(3,4)41(46)20-22-48(42,47)7/h12-15,19,33,35,38,40-42,44,50H,1,8-11,16-18,20-32H2,2-7H3/t38-,40+,41-,42+,44+,46-,47+,48+,49-/m0/s1
• InChIKey: CHMHIZDMTBGPRZ-ISJIEBEFSA-N
• XLogP: 9.94
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.14
LogP ≤ 5	9.94
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-(2-cyclopentylacetyl)piperazin-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-(2-cyclopentylacetyl)piperazin-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 89403881) is [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[4-(2-cyclopentylacetyl)piperazin-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-(2-cyclopentylacetyl)piperazin-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-(2-cyclopentylacetyl)piperazin-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)CC4CCCC4)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-(2-cyclopentylacetyl)piperazin-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 CHMHIZDMTBGPRZ-ISJIEBEFSA-N. The full InChI is InChI=1S/C49H73N3O3/c1-34(2)38-18-23-49(50-26-27-51-28-30-52(31-29-51)43(54)32-35-10-8-9-11-35)25-24-47(6)40(44(38)49)16-17-42-46(5)21-19-39(36-12-14-37(15-13-36)55-33-53)45(3,4)41(46)20-22-48(42,47)7/h12-15,19,33,35,38,40-42,44,50H,1,8-11,16-18,20-32H2,2-7H3/t38-,40+,41-,42+,44+,46-,47+,48+,49-/m0/s1.

What are the key properties of [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[4-(2-cyclopentylacetyl)piperazin-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-(2-cyclopentylacetyl)piperazin-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 752.14 g/mol, XLogP of 9.94, 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-(2-cyclopentylacetyl)piperazin-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 89403881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).