5-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-N-methoxy-3,3-dimethylpentanamide

C42H71N3O4S — CID 123724345

About 5-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-N-methoxy-3,3-dimethylpentanamide

5-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-N-methoxy-3,3-dimethylpentanamide (PubChem CID 123724345) has the molecular formula C42H71N3O4S and a molecular weight of 714.11 g/mol. Its IUPAC name is 5-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-N-methoxy-3,3-dimethylpentanamide.

Molecular Properties

• Compound Name: 5-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-N-methoxy-3,3-dimethylpentanamide
• PubChem CID: 123724345
• Molecular Formula: C42H71N3O4S
• Molecular Weight: 714.11 g/mol
• Exact Mass: 713.52
• IUPAC Name: 5-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-N-methoxy-3,3-dimethylpentanamide
• SMILES: C=C(C)C1CCC2(NCCN3CCS(=O)(=O)CC3)CCC3C(CCC4C3(C)CCC3C(C)(C)C(CCC(C)(C)CC(=O)NOC)=CCC34C)C12
• InChI: InChI=1S/C42H71N3O4S/c1-29(2)31-14-20-42(43-22-23-45-24-26-50(47,48)27-25-45)21-15-33-32(37(31)42)10-11-35-40(33,7)19-16-34-39(5,6)30(13-18-41(34,35)8)12-17-38(3,4)28-36(46)44-49-9/h13,31-35,37,43H,1,10-12,14-28H2,2-9H3,(H,44,46)
• InChIKey: PPXBOQIKKNMFCF-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.11
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-N-methoxy-3,3-dimethylpentanamide?

The IUPAC name of 5-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-N-methoxy-3,3-dimethylpentanamide (CID 123724345) is 5-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-N-methoxy-3,3-dimethylpentanamide.

What is the SMILES notation for 5-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-N-methoxy-3,3-dimethylpentanamide?

The canonical SMILES for 5-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-N-methoxy-3,3-dimethylpentanamide is C=C(C)C1CCC2(NCCN3CCS(=O)(=O)CC3)CCC3C(CCC4C3(C)CCC3C(C)(C)C(CCC(C)(C)CC(=O)NOC)=CCC34C)C12.

What is the InChIKey of 5-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-N-methoxy-3,3-dimethylpentanamide?

The InChIKey is PPXBOQIKKNMFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H71N3O4S/c1-29(2)31-14-20-42(43-22-23-45-24-26-50(47,48)27-25-45)21-15-33-32(37(31)42)10-11-35-40(33,7)19-16-34-39(5,6)30(13-18-41(34,35)8)12-17-38(3,4)28-36(46)44-49-9/h13,31-35,37,43H,1,10-12,14-28H2,2-9H3,(H,44,46).

What are the key properties of 5-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-N-methoxy-3,3-dimethylpentanamide?

5-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-N-methoxy-3,3-dimethylpentanamide has a molecular weight of 714.11 g/mol, XLogP of 7.74, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-N-methoxy-3,3-dimethylpentanamide is sourced from PubChem (CID 123724345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).