(3E,8R,9S,10R,13S,14S,17S)-17-ethynyl-3-methoxyimino-13-methyl-6,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol

C21H27NO2 — CID 91721082

IUPAC(3E,8R,9S,10R,13S,14S,17S)-17-ethynyl-3-methoxyimino-13-methyl-6,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OC)C=C[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C21H27NO2/c1-4-21(23)12-10-19-18-7-5-14-13-15(22-24-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,16-19,23H,5,7,9-12H2,2-3H3/b22-15+/t16-,17+,18+,19-,20-,21+/m0/s1
InChIKeyZQQHFBZVLYLNQP-KALDMAGMSA-N
MW325.45 g/mol
LogP3.70
Rot. Bonds1

About (3E,8R,9S,10R,13S,14S,17S)-17-ethynyl-3-methoxyimino-13-methyl-6,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol

(3E,8R,9S,10R,13S,14S,17S)-17-ethynyl-3-methoxyimino-13-methyl-6,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 91721082) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (3E,8R,9S,10R,13S,14S,17S)-17-ethynyl-3-methoxyimino-13-methyl-6,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(3E,8R,9S,10R,13S,14S,17S)-17-ethynyl-3-methoxyimino-13-methyl-6,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID91721082
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(3E,8R,9S,10R,13S,14S,17S)-17-ethynyl-3-methoxyimino-13-methyl-6,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OC)C=C[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C21H27NO2/c1-4-21(23)12-10-19-18-7-5-14-13-15(22-24-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,16-19,23H,5,7,9-12H2,2-3H3/b22-15+/t16-,17+,18+,19-,20-,21+/m0/s1
InChIKeyZQQHFBZVLYLNQP-KALDMAGMSA-N
XLogP3.70
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3E,8R,9S,10R,13S,14S,17S)-17-ethynyl-3-methoxyimino-13-methyl-6,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4536
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11987726
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 87060263
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 146676005
(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 5857
(9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89336606
(8S,9R,10S,13R,14R,17R)-17-ethynyl-10-hydroperoxy-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124936512
(3S,8S,9R,10R,13S,14R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11868891
(2,5-dioxopyrrolidin-1-yl) 2-[(E)-[(8R,9S,10R,13S,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
CID 172961590
(2,5-dioxopyrrolidin-1-yl) 2-[(E)-[(8R,9R,10R,13S,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
CID 172961589
(8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 154701847
(8R,9S,13S,14S,17S)-17-buta-1,3-diynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 118796854

Frequently Asked Questions

What is the IUPAC name of (3E,8R,9S,10R,13S,14S,17S)-17-ethynyl-3-methoxyimino-13-methyl-6,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (3E,8R,9S,10R,13S,14S,17S)-17-ethynyl-3-methoxyimino-13-methyl-6,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol (CID 91721082) is (3E,8R,9S,10R,13S,14S,17S)-17-ethynyl-3-methoxyimino-13-methyl-6,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (3E,8R,9S,10R,13S,14S,17S)-17-ethynyl-3-methoxyimino-13-methyl-6,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (3E,8R,9S,10R,13S,14S,17S)-17-ethynyl-3-methoxyimino-13-methyl-6,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol is C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OC)C=C[C@@H]4[C@H]3CC[C@@]21C.
What is the InChIKey of (3E,8R,9S,10R,13S,14S,17S)-17-ethynyl-3-methoxyimino-13-methyl-6,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is ZQQHFBZVLYLNQP-KALDMAGMSA-N. The full InChI is InChI=1S/C21H27NO2/c1-4-21(23)12-10-19-18-7-5-14-13-15(22-24-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,16-19,23H,5,7,9-12H2,2-3H3/b22-15+/t16-,17+,18+,19-,20-,21+/m0/s1.
What are the key properties of (3E,8R,9S,10R,13S,14S,17S)-17-ethynyl-3-methoxyimino-13-methyl-6,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol?
(3E,8R,9S,10R,13S,14S,17S)-17-ethynyl-3-methoxyimino-13-methyl-6,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 325.45 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,8R,9S,10R,13S,14S,17S)-17-ethynyl-3-methoxyimino-13-methyl-6,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 91721082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).