(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide

C26H39N3O2 — CID 164625539

IUPAC(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NCCCn1ccnc1
InChIInChI=1S/C26H39N3O2/c1-25-10-8-19(30)16-18(25)4-5-20-21-6-7-23(26(21,2)11-9-22(20)25)24(31)28-12-3-14-29-15-13-27-17-29/h4,13,15,17,19-23,30H,3,5-12,14,16H2,1-2H3,(H,28,31)/t19-,20-,21-,22-,23+,25-,26-/m0/s1
InChIKeyAWCUWLUMVOBZKH-AMKJHPCNSA-N
MW425.62 g/mol
LogP4.33
Rot. Bonds5

About (3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide

(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 164625539) has the molecular formula C26H39N3O2 and a molecular weight of 425.62 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound Name(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
PubChem CID164625539
Molecular FormulaC26H39N3O2
Molecular Weight425.62 g/mol
Exact Mass425.30
IUPAC Name(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NCCCn1ccnc1
InChIInChI=1S/C26H39N3O2/c1-25-10-8-19(30)16-18(25)4-5-20-21-6-7-23(26(21,2)11-9-22(20)25)24(31)28-12-3-14-29-15-13-27-17-29/h4,13,15,17,19-23,30H,3,5-12,14,16H2,1-2H3,(H,28,31)/t19-,20-,21-,22-,23+,25-,26-/m0/s1
InChIKeyAWCUWLUMVOBZKH-AMKJHPCNSA-N
XLogP4.33
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide (CID 164625539) is (3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for (3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NCCCn1ccnc1.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is AWCUWLUMVOBZKH-AMKJHPCNSA-N. The full InChI is InChI=1S/C26H39N3O2/c1-25-10-8-19(30)16-18(25)4-5-20-21-6-7-23(26(21,2)11-9-22(20)25)24(31)28-12-3-14-29-15-13-27-17-29/h4,13,15,17,19-23,30H,3,5-12,14,16H2,1-2H3,(H,28,31)/t19-,20-,21-,22-,23+,25-,26-/m0/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide?
(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 425.62 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 164625539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).