4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;prop-1-ene

C45H66N2O6S — CID 145082091

About 4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;prop-1-ene

4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;prop-1-ene (PubChem CID 145082091) has the molecular formula C45H66N2O6S and a molecular weight of 763.10 g/mol. Its IUPAC name is 4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;prop-1-ene.

Molecular Properties

• Compound Name: 4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;prop-1-ene
• PubChem CID: 145082091
• Molecular Formula: C45H66N2O6S
• Molecular Weight: 763.10 g/mol
• Exact Mass: 762.46
• IUPAC Name: 4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;prop-1-ene
• SMILES: C=CC.CC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@@]2(C)C1CC[C@]1(C)C2CC[C@@H]2[C@H]3CCC[C@]3(C(=O)C(=O)NCCCN3CCS(=O)(=O)CC3)CC[C@]21C
• InChI: InChI=1S/C42H60N2O6S.C3H6/c1-38(2)30(28-9-11-29(12-10-28)37(47)48)15-18-39(3)33(38)16-19-41(5)34(39)14-13-31-32-8-6-17-42(32,21-20-40(31,41)4)35(45)36(46)43-22-7-23-44-24-26-51(49,50)27-25-44;1-3-2/h9-12,15,31-34H,6-8,13-14,16-27H2,1-5H3,(H,43,46)(H,47,48);3H,1H2,2H3/t31-,32-,33?,34?,39+,40-,41-,42+;/m1./s1
• InChIKey: WKRIMIOUMWUBNE-JJSSHEPSSA-N
• XLogP: 8.23
• TPSA: 120.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.10
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;prop-1-ene?

The IUPAC name of 4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;prop-1-ene (CID 145082091) is 4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;prop-1-ene.

What is the SMILES notation for 4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;prop-1-ene?

The canonical SMILES for 4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;prop-1-ene is C=CC.CC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@@]2(C)C1CC[C@]1(C)C2CC[C@@H]2[C@H]3CCC[C@]3(C(=O)C(=O)NCCCN3CCS(=O)(=O)CC3)CC[C@]21C.

What is the InChIKey of 4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;prop-1-ene?

The InChIKey is WKRIMIOUMWUBNE-JJSSHEPSSA-N. The full InChI is InChI=1S/C42H60N2O6S.C3H6/c1-38(2)30(28-9-11-29(12-10-28)37(47)48)15-18-39(3)33(38)16-19-41(5)34(39)14-13-31-32-8-6-17-42(32,21-20-40(31,41)4)35(45)36(46)43-22-7-23-44-24-26-51(49,50)27-25-44;1-3-2/h9-12,15,31-34H,6-8,13-14,16-27H2,1-5H3,(H,43,46)(H,47,48);3H,1H2,2H3/t31-,32-,33?,34?,39+,40-,41-,42+;/m1./s1.

What are the key properties of 4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;prop-1-ene?

4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;prop-1-ene has a molecular weight of 763.10 g/mol, XLogP of 8.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,5aR,5bR,11aS,13aR,13bR)-3a-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;prop-1-ene is sourced from PubChem (CID 145082091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).