ethyl 3-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(4-methylsulfinylpiperidin-1-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]bicyclo[3.1.0]hex-2-ene-6-carboxylate

C42H66N2O3S — CID 130413601

About ethyl 3-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(4-methylsulfinylpiperidin-1-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]bicyclo[3.1.0]hex-2-ene-6-carboxylate

ethyl 3-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(4-methylsulfinylpiperidin-1-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]bicyclo[3.1.0]hex-2-ene-6-carboxylate (PubChem CID 130413601) has the molecular formula C42H66N2O3S and a molecular weight of 679.07 g/mol. Its IUPAC name is ethyl 3-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(4-methylsulfinylpiperidin-1-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]bicyclo[3.1.0]hex-2-ene-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(4-methylsulfinylpiperidin-1-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]bicyclo[3.1.0]hex-2-ene-6-carboxylate
• PubChem CID: 130413601
• Molecular Formula: C42H66N2O3S
• Molecular Weight: 679.07 g/mol
• Exact Mass: 678.48
• IUPAC Name: ethyl 3-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(4-methylsulfinylpiperidin-1-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]bicyclo[3.1.0]hex-2-ene-6-carboxylate
• SMILES: CCOC(=O)C1C2C=C(C3=CCC4(C)C(CCC5(C)C6CCC7(NCCN8CCC(S(C)=O)CC8)CCC[C@@H]7C6CCC54)C3(C)C)CC21
• InChI: InChI=1S/C42H66N2O3S/c1-7-47-38(45)37-30-25-27(26-31(30)37)32-12-18-41(5)35(39(32,2)3)14-19-40(4)33-13-20-42(17-8-9-34(42)29(33)10-11-36(40)41)43-21-24-44-22-15-28(16-23-44)48(6)46/h12,25,28-31,33-37,43H,7-11,13-24,26H2,1-6H3/t29?,30?,31?,33?,34-,35?,36?,37?,40?,41?,42?,48?/m1/s1
• InChIKey: RXQSQPFUNQHJRR-OXLOLBBPSA-N
• XLogP: 7.93
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.07
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(4-methylsulfinylpiperidin-1-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]bicyclo[3.1.0]hex-2-ene-6-carboxylate?

The IUPAC name of ethyl 3-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(4-methylsulfinylpiperidin-1-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]bicyclo[3.1.0]hex-2-ene-6-carboxylate (CID 130413601) is ethyl 3-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(4-methylsulfinylpiperidin-1-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]bicyclo[3.1.0]hex-2-ene-6-carboxylate.

What is the SMILES notation for ethyl 3-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(4-methylsulfinylpiperidin-1-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]bicyclo[3.1.0]hex-2-ene-6-carboxylate?

The canonical SMILES for ethyl 3-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(4-methylsulfinylpiperidin-1-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]bicyclo[3.1.0]hex-2-ene-6-carboxylate is CCOC(=O)C1C2C=C(C3=CCC4(C)C(CCC5(C)C6CCC7(NCCN8CCC(S(C)=O)CC8)CCC[C@@H]7C6CCC54)C3(C)C)CC21.

What is the InChIKey of ethyl 3-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(4-methylsulfinylpiperidin-1-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]bicyclo[3.1.0]hex-2-ene-6-carboxylate?

The InChIKey is RXQSQPFUNQHJRR-OXLOLBBPSA-N. The full InChI is InChI=1S/C42H66N2O3S/c1-7-47-38(45)37-30-25-27(26-31(30)37)32-12-18-41(5)35(39(32,2)3)14-19-40(4)33-13-20-42(17-8-9-34(42)29(33)10-11-36(40)41)43-21-24-44-22-15-28(16-23-44)48(6)46/h12,25,28-31,33-37,43H,7-11,13-24,26H2,1-6H3/t29?,30?,31?,33?,34-,35?,36?,37?,40?,41?,42?,48?/m1/s1.

What are the key properties of ethyl 3-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(4-methylsulfinylpiperidin-1-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]bicyclo[3.1.0]hex-2-ene-6-carboxylate?

ethyl 3-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(4-methylsulfinylpiperidin-1-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]bicyclo[3.1.0]hex-2-ene-6-carboxylate has a molecular weight of 679.07 g/mol, XLogP of 7.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(4-methylsulfinylpiperidin-1-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]bicyclo[3.1.0]hex-2-ene-6-carboxylate is sourced from PubChem (CID 130413601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).