(Z)-N-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide

C45H79NO2 — CID 138722763

About (Z)-N-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide

(Z)-N-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide (PubChem CID 138722763) has the molecular formula C45H79NO2 and a molecular weight of 666.13 g/mol. Its IUPAC name is (Z)-N-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide
• PubChem CID: 138722763
• Molecular Formula: C45H79NO2
• Molecular Weight: 666.13 g/mol
• Exact Mass: 665.61
• IUPAC Name: (Z)-N-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CCC2[C@H](C)CCC(=O)C(C)C)C1
• InChI: InChI=1S/C45H79NO2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-43(48)46-37-29-31-44(5)36(33-37)24-25-38-40-27-26-39(45(40,6)32-30-41(38)44)35(4)23-28-42(47)34(2)3/h14-15,34-41H,7-13,16-33H2,1-6H3,(H,46,48)/b15-14-/t35-,36?,37+,38?,39?,40?,41?,44+,45-/m1/s1
• InChIKey: ZGKUXJXFRQYMIZ-BSDSKRHKSA-N
• XLogP: 12.81
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.13
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide?

The IUPAC name of (Z)-N-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide (CID 138722763) is (Z)-N-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide.

What is the SMILES notation for (Z)-N-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide?

The canonical SMILES for (Z)-N-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CCC2[C@H](C)CCC(=O)C(C)C)C1.

What is the InChIKey of (Z)-N-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide?

The InChIKey is ZGKUXJXFRQYMIZ-BSDSKRHKSA-N. The full InChI is InChI=1S/C45H79NO2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-43(48)46-37-29-31-44(5)36(33-37)24-25-38-40-27-26-39(45(40,6)32-30-41(38)44)35(4)23-28-42(47)34(2)3/h14-15,34-41H,7-13,16-33H2,1-6H3,(H,46,48)/b15-14-/t35-,36?,37+,38?,39?,40?,41?,44+,45-/m1/s1.

What are the key properties of (Z)-N-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide?

(Z)-N-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide has a molecular weight of 666.13 g/mol, XLogP of 12.81, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide is sourced from PubChem (CID 138722763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).