(10,13-dimethyl-17-prop-2-enylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate

C24H34O2 — CID 5151149

IUPAC(10,13-dimethyl-17-prop-2-enylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
SMILESC=CC=C1CCC2C3CC=C4CC(OC(C)=O)CCC4(C)C3CCC12C
InChIInChI=1S/C24H34O2/c1-5-6-17-8-10-21-20-9-7-18-15-19(26-16(2)25)11-13-24(18,4)22(20)12-14-23(17,21)3/h5-7,19-22H,1,8-15H2,2-4H3
InChIKeySCZFJLZMTKPHEI-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.99
Rot. Bonds2

About (10,13-dimethyl-17-prop-2-enylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate

(10,13-dimethyl-17-prop-2-enylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate (PubChem CID 5151149) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is (10,13-dimethyl-17-prop-2-enylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate.

Molecular Properties

Compound Name(10,13-dimethyl-17-prop-2-enylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
PubChem CID5151149
Molecular FormulaC24H34O2
Molecular Weight354.53 g/mol
Exact Mass354.26
IUPAC Name(10,13-dimethyl-17-prop-2-enylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
SMILESC=CC=C1CCC2C3CC=C4CC(OC(C)=O)CCC4(C)C3CCC12C
InChIInChI=1S/C24H34O2/c1-5-6-17-8-10-21-20-9-7-18-15-19(26-16(2)25)11-13-24(18,4)22(20)12-14-23(17,21)3/h5-7,19-22H,1,8-15H2,2-4H3
InChIKeySCZFJLZMTKPHEI-UHFFFAOYSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (10,13-dimethyl-17-prop-2-enylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate with MolForge

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Related Compounds

[(3R,8R,9R,10R,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915245
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
[(1R,2S,8R,11S,12R,15S)-12-methyl-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-5,17-dienyl] acetate
CID 90164986
[(3S,8R,9R,10S,13R,14R,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 51399641
[(3R,8S,9S,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124898947
(17-hydrazinylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 73172622
methyl 2-[[(2E)-2-[(3S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]acetyl]amino]acetate
CID 71580416
[(3S,8R,9S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91668376
[(3S,8R,9R,10S,13R,14R,16S)-16-bromo-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11887736
(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate;(4E)-4-methylhepta-1,4-diene
CID 144540780
[(3S,8R,9S,10R,13S,14S)-17-(2-hydroxyethylimino)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 3033759

Frequently Asked Questions

What is the IUPAC name of (10,13-dimethyl-17-prop-2-enylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate?
The IUPAC name of (10,13-dimethyl-17-prop-2-enylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate (CID 5151149) is (10,13-dimethyl-17-prop-2-enylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate.
What is the SMILES notation for (10,13-dimethyl-17-prop-2-enylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate?
The canonical SMILES for (10,13-dimethyl-17-prop-2-enylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate is C=CC=C1CCC2C3CC=C4CC(OC(C)=O)CCC4(C)C3CCC12C.
What is the InChIKey of (10,13-dimethyl-17-prop-2-enylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate?
The InChIKey is SCZFJLZMTKPHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O2/c1-5-6-17-8-10-21-20-9-7-18-15-19(26-16(2)25)11-13-24(18,4)22(20)12-14-23(17,21)3/h5-7,19-22H,1,8-15H2,2-4H3.
What are the key properties of (10,13-dimethyl-17-prop-2-enylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate?
(10,13-dimethyl-17-prop-2-enylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate has a molecular weight of 354.53 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10,13-dimethyl-17-prop-2-enylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate is sourced from PubChem (CID 5151149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).