[2-[(8'S,9'S,10'R,13'S,14'S,17'R)-1'-hydroxy-10',13'-dimethyl-3'-oxo-4-propylspiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate

C27H38O7 — CID 56617287

IUPAC[2-[(8'S,9'S,10'R,13'S,14'S,17'R)-1'-hydroxy-10',13'-dimethyl-3'-oxo-4-propylspiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate
SMILESCCCC1OC2(O1)C(=O)C=C1CC[C@H]3[C@@H]4CC[C@@H](C(=O)COC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2O
InChIInChI=1S/C27H38O7/c1-5-6-23-33-27(34-23)22(30)13-16-7-8-17-18-9-10-20(21(29)14-32-15(2)28)25(18,3)12-11-19(17)26(16,4)24(27)31/h13,17-20,23-24,31H,5-12,14H2,1-4H3/t17-,18-,19-,20-,23?,24?,25-,26-,27?/m0/s1
InChIKeySFNGHHBPMZBKLT-QGYGMFATSA-N
MW474.59 g/mol
LogP3.72
Rot. Bonds5

About [2-[(8'S,9'S,10'R,13'S,14'S,17'R)-1'-hydroxy-10',13'-dimethyl-3'-oxo-4-propylspiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate

[2-[(8'S,9'S,10'R,13'S,14'S,17'R)-1'-hydroxy-10',13'-dimethyl-3'-oxo-4-propylspiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate (PubChem CID 56617287) has the molecular formula C27H38O7 and a molecular weight of 474.59 g/mol. Its IUPAC name is [2-[(8'S,9'S,10'R,13'S,14'S,17'R)-1'-hydroxy-10',13'-dimethyl-3'-oxo-4-propylspiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(8'S,9'S,10'R,13'S,14'S,17'R)-1'-hydroxy-10',13'-dimethyl-3'-oxo-4-propylspiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate
PubChem CID56617287
Molecular FormulaC27H38O7
Molecular Weight474.59 g/mol
Exact Mass474.26
IUPAC Name[2-[(8'S,9'S,10'R,13'S,14'S,17'R)-1'-hydroxy-10',13'-dimethyl-3'-oxo-4-propylspiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate
SMILESCCCC1OC2(O1)C(=O)C=C1CC[C@H]3[C@@H]4CC[C@@H](C(=O)COC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2O
InChIInChI=1S/C27H38O7/c1-5-6-23-33-27(34-23)22(30)13-16-7-8-17-18-9-10-20(21(29)14-32-15(2)28)25(18,3)12-11-19(17)26(16,4)24(27)31/h13,17-20,23-24,31H,5-12,14H2,1-4H3/t17-,18-,19-,20-,23?,24?,25-,26-,27?/m0/s1
InChIKeySFNGHHBPMZBKLT-QGYGMFATSA-N
XLogP3.72
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(8'S,9'S,10'R,13'S,14'S,17'R)-1'-hydroxy-10',13'-dimethyl-3'-oxo-4-propylspiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

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CID 67721871
[2-[(1S,2R,6S,8S,11S,12S,15S,16S)-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate
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[2-[(8'S,9'S,10'R,11'S,13'S,14'S,17'R)-11'-hydroxy-4,4,10',13'-tetramethyl-3'-oxospiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate
CID 57095900
[2-[(5S,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125032362
[2-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 3804973
[2-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11876475
(8S,9S,10R,13R,14S,17S)-17-ethyl-1,2,2-trihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 90730383
[2-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 90801580
[2-[(3S,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11617759
[2-[(3R,5S,8S,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
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[2-[(5R,6S,8S,9S,10R,13S,14S,17S)-6-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70355376
[2-[(8S,9S,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 969519

Frequently Asked Questions

What is the IUPAC name of [2-[(8'S,9'S,10'R,13'S,14'S,17'R)-1'-hydroxy-10',13'-dimethyl-3'-oxo-4-propylspiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(8'S,9'S,10'R,13'S,14'S,17'R)-1'-hydroxy-10',13'-dimethyl-3'-oxo-4-propylspiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate (CID 56617287) is [2-[(8'S,9'S,10'R,13'S,14'S,17'R)-1'-hydroxy-10',13'-dimethyl-3'-oxo-4-propylspiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(8'S,9'S,10'R,13'S,14'S,17'R)-1'-hydroxy-10',13'-dimethyl-3'-oxo-4-propylspiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(8'S,9'S,10'R,13'S,14'S,17'R)-1'-hydroxy-10',13'-dimethyl-3'-oxo-4-propylspiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate is CCCC1OC2(O1)C(=O)C=C1CC[C@H]3[C@@H]4CC[C@@H](C(=O)COC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2O.
What is the InChIKey of [2-[(8'S,9'S,10'R,13'S,14'S,17'R)-1'-hydroxy-10',13'-dimethyl-3'-oxo-4-propylspiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate?
The InChIKey is SFNGHHBPMZBKLT-QGYGMFATSA-N. The full InChI is InChI=1S/C27H38O7/c1-5-6-23-33-27(34-23)22(30)13-16-7-8-17-18-9-10-20(21(29)14-32-15(2)28)25(18,3)12-11-19(17)26(16,4)24(27)31/h13,17-20,23-24,31H,5-12,14H2,1-4H3/t17-,18-,19-,20-,23?,24?,25-,26-,27?/m0/s1.
What are the key properties of [2-[(8'S,9'S,10'R,13'S,14'S,17'R)-1'-hydroxy-10',13'-dimethyl-3'-oxo-4-propylspiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate?
[2-[(8'S,9'S,10'R,13'S,14'S,17'R)-1'-hydroxy-10',13'-dimethyl-3'-oxo-4-propylspiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate has a molecular weight of 474.59 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8'S,9'S,10'R,13'S,14'S,17'R)-1'-hydroxy-10',13'-dimethyl-3'-oxo-4-propylspiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 56617287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).