[(3R,5R,8R,10S,13S,14S,17E)-11-acetyloxy-17-(1-acetyloxyethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C27H38O6 — CID 125034926

IUPAC[(3R,5R,8R,10S,13S,14S,17E)-11-acetyloxy-17-(1-acetyloxyethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1=C2[C@H](CC[C@@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@H]2CC/C(=C(/C)OC(C)=O)[C@@]2(C)C1
InChIInChI=1S/C27H38O6/c1-15(31-16(2)28)22-9-10-23-21-8-7-19-13-20(32-17(3)29)11-12-26(19,5)25(21)24(33-18(4)30)14-27(22,23)6/h19-21,23H,7-14H2,1-6H3/b22-15+/t19-,20-,21-,23+,26+,27-/m1/s1
InChIKeyMJXIWIJKKNWYBQ-UPUFDFTPSA-N
MW458.60 g/mol
LogP5.61
Rot. Bonds3

About [(3R,5R,8R,10S,13S,14S,17E)-11-acetyloxy-17-(1-acetyloxyethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3R,5R,8R,10S,13S,14S,17E)-11-acetyloxy-17-(1-acetyloxyethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 125034926) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is [(3R,5R,8R,10S,13S,14S,17E)-11-acetyloxy-17-(1-acetyloxyethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5R,8R,10S,13S,14S,17E)-11-acetyloxy-17-(1-acetyloxyethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID125034926
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Name[(3R,5R,8R,10S,13S,14S,17E)-11-acetyloxy-17-(1-acetyloxyethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1=C2[C@H](CC[C@@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@H]2CC/C(=C(/C)OC(C)=O)[C@@]2(C)C1
InChIInChI=1S/C27H38O6/c1-15(31-16(2)28)22-9-10-23-21-8-7-19-13-20(32-17(3)29)11-12-26(19,5)25(21)24(33-18(4)30)14-27(22,23)6/h19-21,23H,7-14H2,1-6H3/b22-15+/t19-,20-,21-,23+,26+,27-/m1/s1
InChIKeyMJXIWIJKKNWYBQ-UPUFDFTPSA-N
XLogP5.61
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [(3R,5R,8R,10S,13S,14S,17E)-11-acetyloxy-17-(1-acetyloxyethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3R,5S,8R,10S,13R,14S,17S)-11-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125030278
[11-acetyloxy-17-(1-benzoyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 3545912
[(3R,5S,8R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125028275
(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 123443908
[(3R,5S,8S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124522763
[(3R,5S,8S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031824
[(3S,5R,8R,9S,10R)-10,17,17-trimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11868190
(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate
CID 129162581
[(3S,5S,8S,9R,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-yl] acetate
CID 124915080
[(5S,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 45043881
[(3S,5R,8R,9S,10S,13S,14S,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 99566192
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8R,10S,13S,14S,17E)-11-acetyloxy-17-(1-acetyloxyethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5R,8R,10S,13S,14S,17E)-11-acetyloxy-17-(1-acetyloxyethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 125034926) is [(3R,5R,8R,10S,13S,14S,17E)-11-acetyloxy-17-(1-acetyloxyethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5R,8R,10S,13S,14S,17E)-11-acetyloxy-17-(1-acetyloxyethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5R,8R,10S,13S,14S,17E)-11-acetyloxy-17-(1-acetyloxyethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1=C2[C@H](CC[C@@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@H]2CC/C(=C(/C)OC(C)=O)[C@@]2(C)C1.
What is the InChIKey of [(3R,5R,8R,10S,13S,14S,17E)-11-acetyloxy-17-(1-acetyloxyethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is MJXIWIJKKNWYBQ-UPUFDFTPSA-N. The full InChI is InChI=1S/C27H38O6/c1-15(31-16(2)28)22-9-10-23-21-8-7-19-13-20(32-17(3)29)11-12-26(19,5)25(21)24(33-18(4)30)14-27(22,23)6/h19-21,23H,7-14H2,1-6H3/b22-15+/t19-,20-,21-,23+,26+,27-/m1/s1.
What are the key properties of [(3R,5R,8R,10S,13S,14S,17E)-11-acetyloxy-17-(1-acetyloxyethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5R,8R,10S,13S,14S,17E)-11-acetyloxy-17-(1-acetyloxyethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 458.60 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8R,10S,13S,14S,17E)-11-acetyloxy-17-(1-acetyloxyethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 125034926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).