(4R)-4-[(3R,7R)-3,7-dihydroxy-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-pyridin-3-ylsulfanylpentanamide;ethane

C31H50N2O3S — CID 145177526

About (4R)-4-[(3R,7R)-3,7-dihydroxy-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-pyridin-3-ylsulfanylpentanamide;ethane

(4R)-4-[(3R,7R)-3,7-dihydroxy-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-pyridin-3-ylsulfanylpentanamide;ethane (PubChem CID 145177526) has the molecular formula C31H50N2O3S and a molecular weight of 530.82 g/mol. Its IUPAC name is (4R)-4-[(3R,7R)-3,7-dihydroxy-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-pyridin-3-ylsulfanylpentanamide;ethane.

Molecular Properties

• Compound Name: (4R)-4-[(3R,7R)-3,7-dihydroxy-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-pyridin-3-ylsulfanylpentanamide;ethane
• PubChem CID: 145177526
• Molecular Formula: C31H50N2O3S
• Molecular Weight: 530.82 g/mol
• Exact Mass: 530.35
• IUPAC Name: (4R)-4-[(3R,7R)-3,7-dihydroxy-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-pyridin-3-ylsulfanylpentanamide;ethane
• SMILES: CC.C[C@H](CCC(=O)NSc1cccnc1)C1CCC2C3C(O)CC4C[C@H](O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C29H44N2O3S.C2H6/c1-18(6-9-26(34)31-35-21-5-4-14-30-17-21)22-7-8-23-27-24(11-13-29(22,23)3)28(2)12-10-20(32)15-19(28)16-25(27)33;1-2/h4-5,14,17-20,22-25,27,32-33H,6-13,15-16H2,1-3H3,(H,31,34);1-2H3/t18-,19?,20-,22?,23?,24?,25?,27?,28?,29?;/m1./s1
• InChIKey: DUMAKNMVIHRKES-UBCALZAJSA-N
• XLogP: 6.64
• TPSA: 82.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.82
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,7R)-3,7-dihydroxy-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-pyridin-3-ylsulfanylpentanamide;ethane?

The IUPAC name of (4R)-4-[(3R,7R)-3,7-dihydroxy-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-pyridin-3-ylsulfanylpentanamide;ethane (CID 145177526) is (4R)-4-[(3R,7R)-3,7-dihydroxy-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-pyridin-3-ylsulfanylpentanamide;ethane.

What is the SMILES notation for (4R)-4-[(3R,7R)-3,7-dihydroxy-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-pyridin-3-ylsulfanylpentanamide;ethane?

The canonical SMILES for (4R)-4-[(3R,7R)-3,7-dihydroxy-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-pyridin-3-ylsulfanylpentanamide;ethane is CC.C[C@H](CCC(=O)NSc1cccnc1)C1CCC2C3C(O)CC4C[C@H](O)CCC4(C)C3CCC21C.

What is the InChIKey of (4R)-4-[(3R,7R)-3,7-dihydroxy-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-pyridin-3-ylsulfanylpentanamide;ethane?

The InChIKey is DUMAKNMVIHRKES-UBCALZAJSA-N. The full InChI is InChI=1S/C29H44N2O3S.C2H6/c1-18(6-9-26(34)31-35-21-5-4-14-30-17-21)22-7-8-23-27-24(11-13-29(22,23)3)28(2)12-10-20(32)15-19(28)16-25(27)33;1-2/h4-5,14,17-20,22-25,27,32-33H,6-13,15-16H2,1-3H3,(H,31,34);1-2H3/t18-,19?,20-,22?,23?,24?,25?,27?,28?,29?;/m1./s1.

What are the key properties of (4R)-4-[(3R,7R)-3,7-dihydroxy-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-pyridin-3-ylsulfanylpentanamide;ethane?

(4R)-4-[(3R,7R)-3,7-dihydroxy-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-pyridin-3-ylsulfanylpentanamide;ethane has a molecular weight of 530.82 g/mol, XLogP of 6.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,7R)-3,7-dihydroxy-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-pyridin-3-ylsulfanylpentanamide;ethane is sourced from PubChem (CID 145177526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).