4-O-[3a-[3-[1-(3-chlorophenyl)ethylamino]-3-oxopropyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate

C50H76ClNO5 — CID 123990659

About 4-O-[3a-[3-[1-(3-chlorophenyl)ethylamino]-3-oxopropyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate

4-O-[3a-[3-[1-(3-chlorophenyl)ethylamino]-3-oxopropyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate (PubChem CID 123990659) has the molecular formula C50H76ClNO5 and a molecular weight of 806.61 g/mol. Its IUPAC name is 4-O-[3a-[3-[1-(3-chlorophenyl)ethylamino]-3-oxopropyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate.

Molecular Properties

• Compound Name: 4-O-[3a-[3-[1-(3-chlorophenyl)ethylamino]-3-oxopropyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate
• PubChem CID: 123990659
• Molecular Formula: C50H76ClNO5
• Molecular Weight: 806.61 g/mol
• Exact Mass: 805.54
• IUPAC Name: 4-O-[3a-[3-[1-(3-chlorophenyl)ethylamino]-3-oxopropyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate
• SMILES: CC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)OC(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(CCC(=O)NC(C)c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C50H76ClNO5/c1-31(2)35-19-25-50(26-22-40(53)52-32(3)33-15-14-16-34(51)29-33)28-27-48(12)36(42(35)50)17-18-38-47(11)23-21-39(46(9,10)37(47)20-24-49(38,48)13)56-41(54)30-45(7,8)43(55)57-44(4,5)6/h14-16,29,31-32,36-39H,17-28,30H2,1-13H3,(H,52,53)
• InChIKey: QEHRBZVMBMOSDW-UHFFFAOYSA-N
• XLogP: 12.77
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.61
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[3a-[3-[1-(3-chlorophenyl)ethylamino]-3-oxopropyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate?

The IUPAC name of 4-O-[3a-[3-[1-(3-chlorophenyl)ethylamino]-3-oxopropyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate (CID 123990659) is 4-O-[3a-[3-[1-(3-chlorophenyl)ethylamino]-3-oxopropyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate.

What is the SMILES notation for 4-O-[3a-[3-[1-(3-chlorophenyl)ethylamino]-3-oxopropyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate?

The canonical SMILES for 4-O-[3a-[3-[1-(3-chlorophenyl)ethylamino]-3-oxopropyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate is CC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)OC(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(CCC(=O)NC(C)c2cccc(Cl)c2)CC1.

What is the InChIKey of 4-O-[3a-[3-[1-(3-chlorophenyl)ethylamino]-3-oxopropyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate?

The InChIKey is QEHRBZVMBMOSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H76ClNO5/c1-31(2)35-19-25-50(26-22-40(53)52-32(3)33-15-14-16-34(51)29-33)28-27-48(12)36(42(35)50)17-18-38-47(11)23-21-39(46(9,10)37(47)20-24-49(38,48)13)56-41(54)30-45(7,8)43(55)57-44(4,5)6/h14-16,29,31-32,36-39H,17-28,30H2,1-13H3,(H,52,53).

What are the key properties of 4-O-[3a-[3-[1-(3-chlorophenyl)ethylamino]-3-oxopropyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate?

4-O-[3a-[3-[1-(3-chlorophenyl)ethylamino]-3-oxopropyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate has a molecular weight of 806.61 g/mol, XLogP of 12.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[3a-[3-[1-(3-chlorophenyl)ethylamino]-3-oxopropyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate is sourced from PubChem (CID 123990659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).