(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-2-ylprop-2-en-1-one

C27H35NO2 — CID 56850434

IUPAC(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-2-ylprop-2-en-1-one
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccccn1
InChIInChI=1S/C27H35NO2/c1-26-14-12-20(29)17-18(26)6-8-21-22-9-10-24(27(22,2)15-13-23(21)26)25(30)11-7-19-5-3-4-16-28-19/h3-7,11,16,20-24,29H,8-10,12-15,17H2,1-2H3/b11-7+/t20-,21-,22-,23-,24+,26-,27-/m0/s1
InChIKeyLYRLKCOSYRYHQM-PLPGSINXSA-N
MW405.58 g/mol
LogP5.60
Rot. Bonds3

About (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-2-ylprop-2-en-1-one

(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-2-ylprop-2-en-1-one (PubChem CID 56850434) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-2-ylprop-2-en-1-one
PubChem CID56850434
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Name(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-2-ylprop-2-en-1-one
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccccn1
InChIInChI=1S/C27H35NO2/c1-26-14-12-20(29)17-18(26)6-8-21-22-9-10-24(27(22,2)15-13-23(21)26)25(30)11-7-19-5-3-4-16-28-19/h3-7,11,16,20-24,29H,8-10,12-15,17H2,1-2H3/b11-7+/t20-,21-,22-,23-,24+,26-,27-/m0/s1
InChIKeyLYRLKCOSYRYHQM-PLPGSINXSA-N
XLogP5.60
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-2-ylprop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-2-ylprop-2-en-1-one (CID 56850434) is (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-2-ylprop-2-en-1-one is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccccn1.
What is the InChIKey of (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-2-ylprop-2-en-1-one?
The InChIKey is LYRLKCOSYRYHQM-PLPGSINXSA-N. The full InChI is InChI=1S/C27H35NO2/c1-26-14-12-20(29)17-18(26)6-8-21-22-9-10-24(27(22,2)15-13-23(21)26)25(30)11-7-19-5-3-4-16-28-19/h3-7,11,16,20-24,29H,8-10,12-15,17H2,1-2H3/b11-7+/t20-,21-,22-,23-,24+,26-,27-/m0/s1.
What are the key properties of (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-2-ylprop-2-en-1-one?
(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-2-ylprop-2-en-1-one has a molecular weight of 405.58 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 56850434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).