[(3S,8R,9S,10R,12R,13S,14S,17Z)-12-acetyloxy-17-ethylidene-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C26H38O4 — CID 155328085

IUPAC[(3S,8R,9S,10R,12R,13S,14S,17Z)-12-acetyloxy-17-ethylidene-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESC/C=C1/C(C)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C
InChIInChI=1S/C26H38O4/c1-7-21-15(2)12-23-20-9-8-18-13-19(29-16(3)27)10-11-25(18,5)22(20)14-24(26(21,23)6)30-17(4)28/h7-8,15,19-20,22-24H,9-14H2,1-6H3/b21-7-/t15?,19-,20+,22-,23-,24+,25-,26+/m0/s1
InChIKeyXLABZQLYJQNBNK-HCQLNCKESA-N
MW414.59 g/mol
LogP5.61
Rot. Bonds2

About [(3S,8R,9S,10R,12R,13S,14S,17Z)-12-acetyloxy-17-ethylidene-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,8R,9S,10R,12R,13S,14S,17Z)-12-acetyloxy-17-ethylidene-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 155328085) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is [(3S,8R,9S,10R,12R,13S,14S,17Z)-12-acetyloxy-17-ethylidene-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,12R,13S,14S,17Z)-12-acetyloxy-17-ethylidene-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID155328085
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name[(3S,8R,9S,10R,12R,13S,14S,17Z)-12-acetyloxy-17-ethylidene-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESC/C=C1/C(C)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C
InChIInChI=1S/C26H38O4/c1-7-21-15(2)12-23-20-9-8-18-13-19(29-16(3)27)10-11-25(18,5)22(20)14-24(26(21,23)6)30-17(4)28/h7-8,15,19-20,22-24H,9-14H2,1-6H3/b21-7-/t15?,19-,20+,22-,23-,24+,25-,26+/m0/s1
InChIKeyXLABZQLYJQNBNK-HCQLNCKESA-N
XLogP5.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,8R,9S,10R,12R,13S,14S,17Z)-12-acetyloxy-17-ethylidene-10,13,16-trimethyl-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

[(3S,10R,13S)-16-acetyloxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 90955911
[(3S,8R,9S,10R,13S,14S,16R)-10,13,16-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 12831940
[(3S,8R,9S,10R,13R,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91873443
[(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,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
(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 13275729
[(3S,8S,9S,10R,13S,14R,16S,17R)-17-acetyl-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11877480
[(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
[(1S,3R,8S,9S,10R,13S,14S,17Z)-1-acetyloxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 12851145
[(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
[(3R,8R,9S,10S,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124900864

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,12R,13S,14S,17Z)-12-acetyloxy-17-ethylidene-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8R,9S,10R,12R,13S,14S,17Z)-12-acetyloxy-17-ethylidene-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 155328085) is [(3S,8R,9S,10R,12R,13S,14S,17Z)-12-acetyloxy-17-ethylidene-10,13,16-trimethyl-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,8R,9S,10R,12R,13S,14S,17Z)-12-acetyloxy-17-ethylidene-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8R,9S,10R,12R,13S,14S,17Z)-12-acetyloxy-17-ethylidene-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is C/C=C1/C(C)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C.
What is the InChIKey of [(3S,8R,9S,10R,12R,13S,14S,17Z)-12-acetyloxy-17-ethylidene-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is XLABZQLYJQNBNK-HCQLNCKESA-N. The full InChI is InChI=1S/C26H38O4/c1-7-21-15(2)12-23-20-9-8-18-13-19(29-16(3)27)10-11-25(18,5)22(20)14-24(26(21,23)6)30-17(4)28/h7-8,15,19-20,22-24H,9-14H2,1-6H3/b21-7-/t15?,19-,20+,22-,23-,24+,25-,26+/m0/s1.
What are the key properties of [(3S,8R,9S,10R,12R,13S,14S,17Z)-12-acetyloxy-17-ethylidene-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8R,9S,10R,12R,13S,14S,17Z)-12-acetyloxy-17-ethylidene-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 414.59 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,12R,13S,14S,17Z)-12-acetyloxy-17-ethylidene-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 155328085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).