3-[[(5aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-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]methyl]cyclohexane-1-carboxylic acid

C40H66N2O4S — CID 144689256

About 3-[[(5aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-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]methyl]cyclohexane-1-carboxylic acid

3-[[(5aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-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]methyl]cyclohexane-1-carboxylic acid (PubChem CID 144689256) has the molecular formula C40H66N2O4S and a molecular weight of 671.04 g/mol. Its IUPAC name is 3-[[(5aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-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]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(5aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-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]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 144689256
• Molecular Formula: C40H66N2O4S
• Molecular Weight: 671.04 g/mol
• Exact Mass: 670.47
• IUPAC Name: 3-[[(5aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-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]methyl]cyclohexane-1-carboxylic acid
• SMILES: CC1(C)C(CC2CCCC(C(=O)O)C2)=CCC2(C)C1CCC1(C)C2CCC2[C@H]3CCCC3(NCCN3CCS(=O)(=O)CC3)CC[C@]21C
• InChI: InChI=1S/C40H66N2O4S/c1-36(2)30(27-28-8-6-9-29(26-28)35(43)44)13-16-37(3)33(36)14-17-39(5)34(37)12-11-31-32-10-7-15-40(32,19-18-38(31,39)4)41-20-21-42-22-24-47(45,46)25-23-42/h13,28-29,31-34,41H,6-12,14-27H2,1-5H3,(H,43,44)/t28?,29?,31?,32-,33?,34?,37?,38-,39?,40?/m1/s1
• InChIKey: MOMWYTUXGSIOMY-ZMHVGEQDSA-N
• XLogP: 7.73
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.04
LogP ≤ 5	7.73
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-[[(5aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-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]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 3-[[(5aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-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]methyl]cyclohexane-1-carboxylic acid (CID 144689256) is 3-[[(5aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-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]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 3-[[(5aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-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]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 3-[[(5aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-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]methyl]cyclohexane-1-carboxylic acid is CC1(C)C(CC2CCCC(C(=O)O)C2)=CCC2(C)C1CCC1(C)C2CCC2[C@H]3CCCC3(NCCN3CCS(=O)(=O)CC3)CC[C@]21C.

What is the InChIKey of 3-[[(5aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-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]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is MOMWYTUXGSIOMY-ZMHVGEQDSA-N. The full InChI is InChI=1S/C40H66N2O4S/c1-36(2)30(27-28-8-6-9-29(26-28)35(43)44)13-16-37(3)33(36)14-17-39(5)34(37)12-11-31-32-10-7-15-40(32,19-18-38(31,39)4)41-20-21-42-22-24-47(45,46)25-23-42/h13,28-29,31-34,41H,6-12,14-27H2,1-5H3,(H,43,44)/t28?,29?,31?,32-,33?,34?,37?,38-,39?,40?/m1/s1.

What are the key properties of 3-[[(5aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-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]methyl]cyclohexane-1-carboxylic acid?

3-[[(5aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-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]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 671.04 g/mol, XLogP of 7.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-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]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 144689256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).