N-(1,3-benzodioxol-5-yl)-4-(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)pentanamide

C31H45NO5 — CID 118985586

About N-(1,3-benzodioxol-5-yl)-4-(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)pentanamide

N-(1,3-benzodioxol-5-yl)-4-(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)pentanamide (PubChem CID 118985586) has the molecular formula C31H45NO5 and a molecular weight of 511.70 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(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)pentanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-4-(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)pentanamide
• PubChem CID: 118985586
• Molecular Formula: C31H45NO5
• Molecular Weight: 511.70 g/mol
• Exact Mass: 511.33
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-4-(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)pentanamide
• SMILES: CC(CCC(=O)Nc1ccc2c(c1)OCO2)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C31H45NO5/c1-18(4-9-28(35)32-20-5-8-26-27(16-20)37-17-36-26)22-6-7-23-29-24(11-13-31(22,23)3)30(2)12-10-21(33)14-19(30)15-25(29)34/h5,8,16,18-19,21-25,29,33-34H,4,6-7,9-15,17H2,1-3H3,(H,32,35)
• InChIKey: LKWQZRINPGMYOE-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.70
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(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)pentanamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(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)pentanamide (CID 118985586) is N-(1,3-benzodioxol-5-yl)-4-(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)pentanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(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)pentanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(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)pentanamide is CC(CCC(=O)Nc1ccc2c(c1)OCO2)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(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)pentanamide?

The InChIKey is LKWQZRINPGMYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO5/c1-18(4-9-28(35)32-20-5-8-26-27(16-20)37-17-36-26)22-6-7-23-29-24(11-13-31(22,23)3)30(2)12-10-21(33)14-19(30)15-25(29)34/h5,8,16,18-19,21-25,29,33-34H,4,6-7,9-15,17H2,1-3H3,(H,32,35).

What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(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)pentanamide?

N-(1,3-benzodioxol-5-yl)-4-(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)pentanamide has a molecular weight of 511.70 g/mol, XLogP of 5.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-4-(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)pentanamide is sourced from PubChem (CID 118985586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).