methyl 1-acetamido-4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-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]cyclohex-3-ene-1-carboxylate

C45H71N3O5S — CID 123707896

About methyl 1-acetamido-4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-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]cyclohex-3-ene-1-carboxylate

methyl 1-acetamido-4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-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]cyclohex-3-ene-1-carboxylate (PubChem CID 123707896) has the molecular formula C45H71N3O5S and a molecular weight of 766.15 g/mol. Its IUPAC name is methyl 1-acetamido-4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-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]cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-acetamido-4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-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]cyclohex-3-ene-1-carboxylate
• PubChem CID: 123707896
• Molecular Formula: C45H71N3O5S
• Molecular Weight: 766.15 g/mol
• Exact Mass: 765.51
• IUPAC Name: methyl 1-acetamido-4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-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]cyclohex-3-ene-1-carboxylate
• SMILES: C=C(C)C1CCC2(NCCN3CCS(=O)(=O)CC3)CCC3(C)C(CCC4C5(C)CC=C(C6=CCC(NC(C)=O)(C(=O)OC)CC6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C45H71N3O5S/c1-30(2)33-14-21-44(46-24-25-48-26-28-54(51,52)29-27-48)23-22-42(7)35(38(33)44)10-11-37-41(6)17-15-34(40(4,5)36(41)16-18-43(37,42)8)32-12-19-45(20-13-32,39(50)53-9)47-31(3)49/h12,15,33,35-38,46H,1,10-11,13-14,16-29H2,2-9H3,(H,47,49)
• InChIKey: JPRNQZPVZMDGIV-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.15
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-acetamido-4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-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]cyclohex-3-ene-1-carboxylate?

The IUPAC name of methyl 1-acetamido-4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-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]cyclohex-3-ene-1-carboxylate (CID 123707896) is methyl 1-acetamido-4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-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]cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for methyl 1-acetamido-4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-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]cyclohex-3-ene-1-carboxylate?

The canonical SMILES for methyl 1-acetamido-4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-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]cyclohex-3-ene-1-carboxylate is C=C(C)C1CCC2(NCCN3CCS(=O)(=O)CC3)CCC3(C)C(CCC4C5(C)CC=C(C6=CCC(NC(C)=O)(C(=O)OC)CC6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of methyl 1-acetamido-4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-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]cyclohex-3-ene-1-carboxylate?

The InChIKey is JPRNQZPVZMDGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H71N3O5S/c1-30(2)33-14-21-44(46-24-25-48-26-28-54(51,52)29-27-48)23-22-42(7)35(38(33)44)10-11-37-41(6)17-15-34(40(4,5)36(41)16-18-43(37,42)8)32-12-19-45(20-13-32,39(50)53-9)47-31(3)49/h12,15,33,35-38,46H,1,10-11,13-14,16-29H2,2-9H3,(H,47,49).

What are the key properties of methyl 1-acetamido-4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-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]cyclohex-3-ene-1-carboxylate?

methyl 1-acetamido-4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-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]cyclohex-3-ene-1-carboxylate has a molecular weight of 766.15 g/mol, XLogP of 7.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-acetamido-4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-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]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 123707896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).