[(3S,8S,9S,10R,14S)-17-ethyl-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C22H32O2 — CID 163459031

IUPAC[(3S,8S,9S,10R,14S)-17-ethyl-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCCC1=C2CC[C@H]3[C@@H](CC=C4C[C@@H](OC(C)=O)CC[C@@]43C)[C@@H]2CC1
InChIInChI=1S/C22H32O2/c1-4-15-5-7-19-18(15)9-10-21-20(19)8-6-16-13-17(24-14(2)23)11-12-22(16,21)3/h6,17,19-21H,4-5,7-13H2,1-3H3/t17-,19+,20-,21-,22-/m0/s1
InChIKeyBMZFCQLAXYGTGS-KVEDYDLGSA-N
MW328.50 g/mol
LogP5.58
Rot. Bonds2

About [(3S,8S,9S,10R,14S)-17-ethyl-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,8S,9S,10R,14S)-17-ethyl-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 163459031) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is [(3S,8S,9S,10R,14S)-17-ethyl-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,14S)-17-ethyl-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID163459031
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name[(3S,8S,9S,10R,14S)-17-ethyl-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCCC1=C2CC[C@H]3[C@@H](CC=C4C[C@@H](OC(C)=O)CC[C@@]43C)[C@@H]2CC1
InChIInChI=1S/C22H32O2/c1-4-15-5-7-19-18(15)9-10-21-20(19)8-6-16-13-17(24-14(2)23)11-12-22(16,21)3/h6,17,19-21H,4-5,7-13H2,1-3H3/t17-,19+,20-,21-,22-/m0/s1
InChIKeyBMZFCQLAXYGTGS-KVEDYDLGSA-N
XLogP5.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3S,8S,9S,10R,14S)-17-ethyl-10-methyl-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
[(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
[(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
(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
[(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
(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
[(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
[(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
(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,9R,10R,13R,14R)-10,13-dimethyl-11,17-dioxo-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915026

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,14S)-17-ethyl-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8S,9S,10R,14S)-17-ethyl-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 163459031) is [(3S,8S,9S,10R,14S)-17-ethyl-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8S,9S,10R,14S)-17-ethyl-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8S,9S,10R,14S)-17-ethyl-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CCC1=C2CC[C@H]3[C@@H](CC=C4C[C@@H](OC(C)=O)CC[C@@]43C)[C@@H]2CC1.
What is the InChIKey of [(3S,8S,9S,10R,14S)-17-ethyl-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is BMZFCQLAXYGTGS-KVEDYDLGSA-N. The full InChI is InChI=1S/C22H32O2/c1-4-15-5-7-19-18(15)9-10-21-20(19)8-6-16-13-17(24-14(2)23)11-12-22(16,21)3/h6,17,19-21H,4-5,7-13H2,1-3H3/t17-,19+,20-,21-,22-/m0/s1.
What are the key properties of [(3S,8S,9S,10R,14S)-17-ethyl-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8S,9S,10R,14S)-17-ethyl-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 328.50 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,14S)-17-ethyl-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 163459031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).