4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(oxan-4-ylamino)sulfanylbutanamide;ethane

C36H72N2O2S — CID 145177786

About 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(oxan-4-ylamino)sulfanylbutanamide;ethane

4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(oxan-4-ylamino)sulfanylbutanamide;ethane (PubChem CID 145177786) has the molecular formula C36H72N2O2S and a molecular weight of 597.05 g/mol. Its IUPAC name is 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(oxan-4-ylamino)sulfanylbutanamide;ethane.

Molecular Properties

• Compound Name: 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(oxan-4-ylamino)sulfanylbutanamide;ethane
• PubChem CID: 145177786
• Molecular Formula: C36H72N2O2S
• Molecular Weight: 597.05 g/mol
• Exact Mass: 596.53
• IUPAC Name: 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(oxan-4-ylamino)sulfanylbutanamide;ethane
• SMILES: CC.CC.CC.CC.CC12CCCCC1CCC1C2CCC2(C)C(CCCC(=O)NSNC3CCOCC3)CCC12
• InChI: InChI=1S/C28H48N2O2S.4C2H6/c1-27-16-4-3-6-20(27)9-11-23-24-12-10-21(28(24,2)17-13-25(23)27)7-5-8-26(31)30-33-29-22-14-18-32-19-15-22;4*1-2/h20-25,29H,3-19H2,1-2H3,(H,30,31);4*1-2H3
• InChIKey: FKXFYZHPBBFMLN-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.05
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(oxan-4-ylamino)sulfanylbutanamide;ethane?

The IUPAC name of 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(oxan-4-ylamino)sulfanylbutanamide;ethane (CID 145177786) is 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(oxan-4-ylamino)sulfanylbutanamide;ethane.

What is the SMILES notation for 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(oxan-4-ylamino)sulfanylbutanamide;ethane?

The canonical SMILES for 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(oxan-4-ylamino)sulfanylbutanamide;ethane is CC.CC.CC.CC.CC12CCCCC1CCC1C2CCC2(C)C(CCCC(=O)NSNC3CCOCC3)CCC12.

What is the InChIKey of 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(oxan-4-ylamino)sulfanylbutanamide;ethane?

The InChIKey is FKXFYZHPBBFMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N2O2S.4C2H6/c1-27-16-4-3-6-20(27)9-11-23-24-12-10-21(28(24,2)17-13-25(23)27)7-5-8-26(31)30-33-29-22-14-18-32-19-15-22;4*1-2/h20-25,29H,3-19H2,1-2H3,(H,30,31);4*1-2H3.

What are the key properties of 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(oxan-4-ylamino)sulfanylbutanamide;ethane?

4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(oxan-4-ylamino)sulfanylbutanamide;ethane has a molecular weight of 597.05 g/mol, XLogP of 10.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(oxan-4-ylamino)sulfanylbutanamide;ethane is sourced from PubChem (CID 145177786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).