(2E)-2-[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]acetonitrile

C26H39NO2 — CID 99571188

IUPAC(2E)-2-[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]acetonitrile
SMILESC[C@]12CC[C@H](O[C@@H]3CCCCO3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=C/C#N)CC[C@@H]12
InChIInChI=1S/C26H39NO2/c1-25-14-11-23-21(22(25)9-7-18(25)12-15-27)8-6-19-17-20(10-13-26(19,23)2)29-24-5-3-4-16-28-24/h12,19-24H,3-11,13-14,16-17H2,1-2H3/b18-12+/t19-,20-,21-,22-,23-,24+,25+,26-/m0/s1
InChIKeyULTCYCMQPDCQLQ-SFGXCCCVSA-N
MW397.60 g/mol
LogP6.39
Rot. Bonds2

About (2E)-2-[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]acetonitrile

(2E)-2-[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]acetonitrile (PubChem CID 99571188) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is (2E)-2-[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]acetonitrile
PubChem CID99571188
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Name(2E)-2-[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]acetonitrile
SMILESC[C@]12CC[C@H](O[C@@H]3CCCCO3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=C/C#N)CC[C@@H]12
InChIInChI=1S/C26H39NO2/c1-25-14-11-23-21(22(25)9-7-18(25)12-15-27)8-6-19-17-20(10-13-26(19,23)2)29-24-5-3-4-16-28-24/h12,19-24H,3-11,13-14,16-17H2,1-2H3/b18-12+/t19-,20-,21-,22-,23-,24+,25+,26-/m0/s1
InChIKeyULTCYCMQPDCQLQ-SFGXCCCVSA-N
XLogP6.39
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze (2E)-2-[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]acetonitrile with MolForge

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Related Compounds

[(3S,5R,8R,9S,10S,13S,14S,17Z)-17-(cyanomethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99572941
[(3R,5R,8R,9S,10S,13S,14S,17Z)-17-(cyanomethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99572939
(3S,5S,8S,9R,10S,13S,14R,17S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124900291
(3S,5S,8S,9S,10S,13S,14R,17S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11872562
(2R)-2-[[(3S,5S,8S,9S,10S,13S,14S,17S)-17-(iodomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane
CID 11944658
[(3S,5S,8R,9R,10S,13S,14S,17S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol
CID 124902442
[(3S,5S,8S,9R,10S,13S,14R,17S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11903250
[(3R,5S,8R,9R,10S,13S,14S,17S)-10,13-dimethyl-3-[(2S)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate
CID 124902030
[2-[(3S,5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] prop-2-enoate
CID 11944643
[(2S,3S,5S,8R,9S,10S,13S,14S)-17-(cyanomethylidene)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 123354118
[(3R,5S,8R,9S,10S,13S,14R,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125027812
[(3R,5S,8R,9S,10S,13R,14R,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125027815

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]acetonitrile (CID 99571188) is (2E)-2-[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]acetonitrile is C[C@]12CC[C@H](O[C@@H]3CCCCO3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=C/C#N)CC[C@@H]12.
What is the InChIKey of (2E)-2-[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]acetonitrile?
The InChIKey is ULTCYCMQPDCQLQ-SFGXCCCVSA-N. The full InChI is InChI=1S/C26H39NO2/c1-25-14-11-23-21(22(25)9-7-18(25)12-15-27)8-6-19-17-20(10-13-26(19,23)2)29-24-5-3-4-16-28-24/h12,19-24H,3-11,13-14,16-17H2,1-2H3/b18-12+/t19-,20-,21-,22-,23-,24+,25+,26-/m0/s1.
What are the key properties of (2E)-2-[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]acetonitrile?
(2E)-2-[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]acetonitrile has a molecular weight of 397.60 g/mol, XLogP of 6.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]acetonitrile is sourced from PubChem (CID 99571188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).