5-[[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

C41H68N2O6S — CID 123550722

About 5-[[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

5-[[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 123550722) has the molecular formula C41H68N2O6S and a molecular weight of 717.07 g/mol. Its IUPAC name is 5-[[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 123550722
• Molecular Formula: C41H68N2O6S
• Molecular Weight: 717.07 g/mol
• Exact Mass: 716.48
• IUPAC Name: 5-[[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: C=C(C)C1CCC2(NCCN3CCS(=O)(=O)CC3)CCC3(C)C(CCC4C3CCC3C(C)(C)C(OC(=O)CC(C)(C)CC(=O)O)CCC43C)C12
• InChI: InChI=1S/C41H68N2O6S/c1-27(2)28-13-16-41(42-19-20-43-21-23-50(47,48)24-22-43)18-17-39(7)29-11-12-32-38(5,6)33(49-35(46)26-37(3,4)25-34(44)45)14-15-40(32,8)30(29)9-10-31(39)36(28)41/h28-33,36,42H,1,9-26H2,2-8H3,(H,44,45)
• InChIKey: URVBJMSAFVUNGC-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.07
LogP ≤ 5	7.13
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 5-[[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (CID 123550722) is 5-[[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is C=C(C)C1CCC2(NCCN3CCS(=O)(=O)CC3)CCC3(C)C(CCC4C3CCC3C(C)(C)C(OC(=O)CC(C)(C)CC(=O)O)CCC43C)C12.

What is the InChIKey of 5-[[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The InChIKey is URVBJMSAFVUNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68N2O6S/c1-27(2)28-13-16-41(42-19-20-43-21-23-50(47,48)24-22-43)18-17-39(7)29-11-12-32-38(5,6)33(49-35(46)26-37(3,4)25-34(44)45)14-15-40(32,8)30(29)9-10-31(39)36(28)41/h28-33,36,42H,1,9-26H2,2-8H3,(H,44,45).

What are the key properties of 5-[[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

5-[[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 717.07 g/mol, XLogP of 7.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 123550722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).