[[(8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]-hydroxymethyl] 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate

C33H47N3O4 — CID 91272436

IUPAC[[(8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]-hydroxymethyl] 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate
SMILESCCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)OC(O)C2CC[C@H]3C(CC[C@H]4[C@@H]5CCC[C@H]5CC[C@@H]43)C2)c1
InChIInChI=1S/C33H47N3O4/c1-5-19-15-27(28(34-17-19)29-35-32(39)33(4,36-29)18(2)3)31(38)40-30(37)22-11-12-24-21(16-22)10-14-25-23-8-6-7-20(23)9-13-26(24)25/h15,17-18,20-26,30,37H,5-14,16H2,1-4H3,(H,35,36,39)/t20-,21?,22?,23+,24-,25-,26+,30?,33?/m0/s1
InChIKeyUWVSTVBFSKBZIQ-NOIKDVLXSA-N
MW549.76 g/mol
LogP5.68
Rot. Bonds6

About [[(8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]-hydroxymethyl] 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate

[[(8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]-hydroxymethyl] 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate (PubChem CID 91272436) has the molecular formula C33H47N3O4 and a molecular weight of 549.76 g/mol. Its IUPAC name is [[(8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]-hydroxymethyl] 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[[(8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]-hydroxymethyl] 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate
PubChem CID91272436
Molecular FormulaC33H47N3O4
Molecular Weight549.76 g/mol
Exact Mass549.36
IUPAC Name[[(8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]-hydroxymethyl] 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate
SMILESCCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)OC(O)C2CC[C@H]3C(CC[C@H]4[C@@H]5CCC[C@H]5CC[C@@H]43)C2)c1
InChIInChI=1S/C33H47N3O4/c1-5-19-15-27(28(34-17-19)29-35-32(39)33(4,36-29)18(2)3)31(38)40-30(37)22-11-12-24-21(16-22)10-14-25-23-8-6-7-20(23)9-13-26(24)25/h15,17-18,20-26,30,37H,5-14,16H2,1-4H3,(H,35,36,39)/t20-,21?,22?,23+,24-,25-,26+,30?,33?/m0/s1
InChIKeyUWVSTVBFSKBZIQ-NOIKDVLXSA-N
XLogP5.68
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.76
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [[(8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]-hydroxymethyl] 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]-hydroxymethyl] 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate?
The IUPAC name of [[(8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]-hydroxymethyl] 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate (CID 91272436) is [[(8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]-hydroxymethyl] 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate.
What is the SMILES notation for [[(8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]-hydroxymethyl] 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate?
The canonical SMILES for [[(8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]-hydroxymethyl] 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate is CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)OC(O)C2CC[C@H]3C(CC[C@H]4[C@@H]5CCC[C@H]5CC[C@@H]43)C2)c1.
What is the InChIKey of [[(8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]-hydroxymethyl] 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate?
The InChIKey is UWVSTVBFSKBZIQ-NOIKDVLXSA-N. The full InChI is InChI=1S/C33H47N3O4/c1-5-19-15-27(28(34-17-19)29-35-32(39)33(4,36-29)18(2)3)31(38)40-30(37)22-11-12-24-21(16-22)10-14-25-23-8-6-7-20(23)9-13-26(24)25/h15,17-18,20-26,30,37H,5-14,16H2,1-4H3,(H,35,36,39)/t20-,21?,22?,23+,24-,25-,26+,30?,33?/m0/s1.
What are the key properties of [[(8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]-hydroxymethyl] 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate?
[[(8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]-hydroxymethyl] 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate has a molecular weight of 549.76 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]-hydroxymethyl] 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate is sourced from PubChem (CID 91272436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).