(17Z)-17-ethylidene-3,13-dimethyl-10-(propan-2-yloxymethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene

C25H42O — CID 145142679

IUPAC(17Z)-17-ethylidene-3,13-dimethyl-10-(propan-2-yloxymethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
SMILESC/C=C1/CCC2C3CCC4CC(C)CCC4(COC(C)C)C3CCC12C
InChIInChI=1S/C25H42O/c1-6-19-8-10-22-21-9-7-20-15-18(4)11-14-25(20,16-26-17(2)3)23(21)12-13-24(19,22)5/h6,17-18,20-23H,7-16H2,1-5H3/b19-6-
InChIKeyIODQNAGHDBIPOM-SWNXQHNESA-N
MW358.61 g/mol
LogP7.02
Rot. Bonds3

About (17Z)-17-ethylidene-3,13-dimethyl-10-(propan-2-yloxymethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene

(17Z)-17-ethylidene-3,13-dimethyl-10-(propan-2-yloxymethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene (PubChem CID 145142679) has the molecular formula C25H42O and a molecular weight of 358.61 g/mol. Its IUPAC name is (17Z)-17-ethylidene-3,13-dimethyl-10-(propan-2-yloxymethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(17Z)-17-ethylidene-3,13-dimethyl-10-(propan-2-yloxymethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
PubChem CID145142679
Molecular FormulaC25H42O
Molecular Weight358.61 g/mol
Exact Mass358.32
IUPAC Name(17Z)-17-ethylidene-3,13-dimethyl-10-(propan-2-yloxymethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
SMILESC/C=C1/CCC2C3CCC4CC(C)CCC4(COC(C)C)C3CCC12C
InChIInChI=1S/C25H42O/c1-6-19-8-10-22-21-9-7-20-15-18(4)11-14-25(20,16-26-17(2)3)23(21)12-13-24(19,22)5/h6,17-18,20-23H,7-16H2,1-5H3/b19-6-
InChIKeyIODQNAGHDBIPOM-SWNXQHNESA-N
XLogP7.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.61
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (17Z)-17-ethylidene-3,13-dimethyl-10-(propan-2-yloxymethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

ethane;(3S,10R,13S,17E)-17-ethylidene-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 144797492
1-[3,13-dimethyl-10-(propan-2-yloxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145142734
(3R,5S,8R,9S,10R,13S,14S,17Z)-17-ethylidene-10-(2-methoxyethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 174117959
(3R,5R,8S,9S,10R,13S,14S,17Z)-17-ethylidene-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 122452673
(3R,5S,8S,9S,10R,13S,14S)-17-ethylidene-3,10-bis(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 159390755
(8R,9S,10S,13S,14R)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 173292292
(8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 18607928
(3R,5R,8R,9S,10S,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 68516959
(3R,5S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine
CID 6912330
(5R,10S,13S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 59976913
(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine
CID 134145447
(5R,10S,13S)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 54185399

Frequently Asked Questions

What is the IUPAC name of (17Z)-17-ethylidene-3,13-dimethyl-10-(propan-2-yloxymethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (17Z)-17-ethylidene-3,13-dimethyl-10-(propan-2-yloxymethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene (CID 145142679) is (17Z)-17-ethylidene-3,13-dimethyl-10-(propan-2-yloxymethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (17Z)-17-ethylidene-3,13-dimethyl-10-(propan-2-yloxymethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (17Z)-17-ethylidene-3,13-dimethyl-10-(propan-2-yloxymethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene is C/C=C1/CCC2C3CCC4CC(C)CCC4(COC(C)C)C3CCC12C.
What is the InChIKey of (17Z)-17-ethylidene-3,13-dimethyl-10-(propan-2-yloxymethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene?
The InChIKey is IODQNAGHDBIPOM-SWNXQHNESA-N. The full InChI is InChI=1S/C25H42O/c1-6-19-8-10-22-21-9-7-20-15-18(4)11-14-25(20,16-26-17(2)3)23(21)12-13-24(19,22)5/h6,17-18,20-23H,7-16H2,1-5H3/b19-6-.
What are the key properties of (17Z)-17-ethylidene-3,13-dimethyl-10-(propan-2-yloxymethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene?
(17Z)-17-ethylidene-3,13-dimethyl-10-(propan-2-yloxymethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene has a molecular weight of 358.61 g/mol, XLogP of 7.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (17Z)-17-ethylidene-3,13-dimethyl-10-(propan-2-yloxymethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 145142679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).