(8S,9R,10S,13S,14S,17E)-17-(1-isocyanoethylidene)-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-9-ol

C23H31NO2 — CID 10882733

IUPAC(8S,9R,10S,13S,14S,17E)-17-(1-isocyanoethylidene)-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-9-ol
SMILES[C-]#[N+]/C(C)=C1\CC[C@H]2[C@@H]3CC=C4C=C(OC)CC[C@]4(C)[C@@]3(O)CC[C@]12C
InChIInChI=1S/C23H31NO2/c1-15(24-4)18-8-9-19-20-7-6-16-14-17(26-5)10-11-22(16,3)23(20,25)13-12-21(18,19)2/h6,14,19-20,25H,7-13H2,1-3,5H3/b18-15+/t19-,20-,21+,22-,23+/m0/s1
InChIKeyNWBGSVKGZFLAHE-ARGYAAQZSA-N
MW353.51 g/mol
LogP5.40
Rot. Bonds1

About (8S,9R,10S,13S,14S,17E)-17-(1-isocyanoethylidene)-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-9-ol

(8S,9R,10S,13S,14S,17E)-17-(1-isocyanoethylidene)-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-9-ol (PubChem CID 10882733) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (8S,9R,10S,13S,14S,17E)-17-(1-isocyanoethylidene)-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-9-ol.

Molecular Properties

Compound Name(8S,9R,10S,13S,14S,17E)-17-(1-isocyanoethylidene)-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-9-ol
PubChem CID10882733
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name(8S,9R,10S,13S,14S,17E)-17-(1-isocyanoethylidene)-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-9-ol
SMILES[C-]#[N+]/C(C)=C1\CC[C@H]2[C@@H]3CC=C4C=C(OC)CC[C@]4(C)[C@@]3(O)CC[C@]12C
InChIInChI=1S/C23H31NO2/c1-15(24-4)18-8-9-19-20-7-6-16-14-17(26-5)10-11-22(16,3)23(20,25)13-12-21(18,19)2/h6,14,19-20,25H,7-13H2,1-3,5H3/b18-15+/t19-,20-,21+,22-,23+/m0/s1
InChIKeyNWBGSVKGZFLAHE-ARGYAAQZSA-N
XLogP5.40
TPSA33.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (8S,9R,10S,13S,14S,17E)-17-(1-isocyanoethylidene)-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-9-ol with MolForge

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Related Compounds

ethyl 2-formamido-2-[(8S,9R,10S,13S,14S)-9-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetate
CID 57268775
(8S,9R,10S,13S,14S,16S,17S)-3-methoxy-10,13,16-trimethyl-17-(2-trimethylsilylethynyl)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-9,17-diol
CID 57290038
1-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl hydrogen carbonate
CID 70519233
2-[(8S,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanal
CID 57140876
[2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125034270
13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 123882129
(8S,9S,10R,11S,13S,14S,17S)-11-fluoro-3-methoxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
CID 67781204
1-[(8S,9R,10S,13S,14S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-pyrrolidin-1-yl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 67860926
(8R,9S,10R,13S,14S)-17-ethynyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene
CID 57145288
(8S,9S,10R,13R,14S,17S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54044201
1-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 68596809
(1S,2R,10R,11S,14S,15R,23S)-18-ethoxy-7-methoxy-10,14-dimethyl-19-oxapentacyclo[12.10.0.02,11.05,10.015,23]tetracosa-4,6-dien-15-ol
CID 91232531

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13S,14S,17E)-17-(1-isocyanoethylidene)-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-9-ol?
The IUPAC name of (8S,9R,10S,13S,14S,17E)-17-(1-isocyanoethylidene)-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-9-ol (CID 10882733) is (8S,9R,10S,13S,14S,17E)-17-(1-isocyanoethylidene)-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-9-ol.
What is the SMILES notation for (8S,9R,10S,13S,14S,17E)-17-(1-isocyanoethylidene)-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-9-ol?
The canonical SMILES for (8S,9R,10S,13S,14S,17E)-17-(1-isocyanoethylidene)-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-9-ol is [C-]#[N+]/C(C)=C1\CC[C@H]2[C@@H]3CC=C4C=C(OC)CC[C@]4(C)[C@@]3(O)CC[C@]12C.
What is the InChIKey of (8S,9R,10S,13S,14S,17E)-17-(1-isocyanoethylidene)-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-9-ol?
The InChIKey is NWBGSVKGZFLAHE-ARGYAAQZSA-N. The full InChI is InChI=1S/C23H31NO2/c1-15(24-4)18-8-9-19-20-7-6-16-14-17(26-5)10-11-22(16,3)23(20,25)13-12-21(18,19)2/h6,14,19-20,25H,7-13H2,1-3,5H3/b18-15+/t19-,20-,21+,22-,23+/m0/s1.
What are the key properties of (8S,9R,10S,13S,14S,17E)-17-(1-isocyanoethylidene)-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-9-ol?
(8S,9R,10S,13S,14S,17E)-17-(1-isocyanoethylidene)-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-9-ol has a molecular weight of 353.51 g/mol, XLogP of 5.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13S,14S,17E)-17-(1-isocyanoethylidene)-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-9-ol is sourced from PubChem (CID 10882733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).