3-[3a-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-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]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid

C43H64N2O4S — CID 123998485

About 3-[3a-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-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]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid

3-[3a-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-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]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid (PubChem CID 123998485) has the molecular formula C43H64N2O4S and a molecular weight of 705.06 g/mol. Its IUPAC name is 3-[3a-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-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]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3a-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-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]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid
• PubChem CID: 123998485
• Molecular Formula: C43H64N2O4S
• Molecular Weight: 705.06 g/mol
• Exact Mass: 704.46
• IUPAC Name: 3-[3a-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-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]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid
• SMILES: C=C(C)C1CCC2(NCCN3CC4CC3CS4(=O)=O)CCC3(C)C(CCC4C5(C)CC=C(C6=CC7C(C6)C7C(=O)O)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C43H64N2O4S/c1-25(2)29-10-15-43(44-18-19-45-23-28-22-27(45)24-50(28,48)49)17-16-41(6)33(37(29)43)8-9-35-40(5)13-11-32(26-20-30-31(21-26)36(30)38(46)47)39(3,4)34(40)12-14-42(35,41)7/h11,20,27-31,33-37,44H,1,8-10,12-19,21-24H2,2-7H3,(H,46,47)
• InChIKey: FPLMLYOEWFKOMN-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.06
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
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 3-[3a-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-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]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid?

The IUPAC name of 3-[3a-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-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]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid (CID 123998485) is 3-[3a-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-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]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid.

What is the SMILES notation for 3-[3a-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-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]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid?

The canonical SMILES for 3-[3a-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-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]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid is C=C(C)C1CCC2(NCCN3CC4CC3CS4(=O)=O)CCC3(C)C(CCC4C5(C)CC=C(C6=CC7C(C6)C7C(=O)O)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 3-[3a-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-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]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid?

The InChIKey is FPLMLYOEWFKOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64N2O4S/c1-25(2)29-10-15-43(44-18-19-45-23-28-22-27(45)24-50(28,48)49)17-16-41(6)33(37(29)43)8-9-35-40(5)13-11-32(26-20-30-31(21-26)36(30)38(46)47)39(3,4)34(40)12-14-42(35,41)7/h11,20,27-31,33-37,44H,1,8-10,12-19,21-24H2,2-7H3,(H,46,47).

What are the key properties of 3-[3a-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-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]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid?

3-[3a-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-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]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid has a molecular weight of 705.06 g/mol, XLogP of 7.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3a-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-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]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid is sourced from PubChem (CID 123998485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).