[(7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-acetyloxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate

C32H46O6 — CID 163027998

IUPAC[(7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-acetyloxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@H](C[C@]1(C)OC1(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H46O6/c1-18(27(37-20(3)34)17-32(8)29(4,5)38-32)23-9-10-24-28-25(12-14-31(23,24)7)30(6)13-11-22(35)15-21(30)16-26(28)36-19(2)33/h11,13,15,18,23-28H,9-10,12,14,16-17H2,1-8H3/t18-,23+,24-,25-,26+,27+,28-,30-,31+,32-/m0/s1
InChIKeyXCSBPCUQANGXSM-LLEUDWDYSA-N
MW526.71 g/mol
LogP5.98
Rot. Bonds6

About [(7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-acetyloxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate

[(7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-acetyloxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 163027998) has the molecular formula C32H46O6 and a molecular weight of 526.71 g/mol. Its IUPAC name is [(7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-acetyloxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

Compound Name[(7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-acetyloxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
PubChem CID163027998
Molecular FormulaC32H46O6
Molecular Weight526.71 g/mol
Exact Mass526.33
IUPAC Name[(7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-acetyloxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@H](C[C@]1(C)OC1(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H46O6/c1-18(27(37-20(3)34)17-32(8)29(4,5)38-32)23-9-10-24-28-25(12-14-31(23,24)7)30(6)13-11-22(35)15-21(30)16-26(28)36-19(2)33/h11,13,15,18,23-28H,9-10,12,14,16-17H2,1-8H3/t18-,23+,24-,25-,26+,27+,28-,30-,31+,32-/m0/s1
InChIKeyXCSBPCUQANGXSM-LLEUDWDYSA-N
XLogP5.98
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-acetyloxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate with MolForge

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Related Compounds

[10,13-dimethyl-3-oxo-17-[3-(pyridine-3-carbonyloxy)-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] pyridine-3-carboxylate
CID 163018131
[(7R,8S,9S,10R,13R,14S)-17-[(2R)-4-[[1-(5-chlorothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 170271061
[(7R,8S,9S,10R,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 170271048
[7-hydroxy-17-[3-hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate
CID 163093078
(2S)-2-[(7R,8S,9S,10R,13S,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 15485230
[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-17-[(1R)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate
CID 162974745
(3R)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 166677949
S-methyl 2-[3-[(1R)-1-[(7R,10R,13R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate
CID 50990221
[(6S,7R,8R,9S,10R,13S,14S,17S)-6,7-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 18594155
S-methyl (2R)-2-hydroxy-2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10S,13R,14R,17S)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate
CID 162967297
S-methyl 2-hydroxy-2-[3-[1-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate
CID 14160316
(8S,9S,10R,13S,14S)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 2724132

Frequently Asked Questions

What is the IUPAC name of [(7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-acetyloxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate?
The IUPAC name of [(7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-acetyloxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate (CID 163027998) is [(7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-acetyloxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate.
What is the SMILES notation for [(7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-acetyloxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate?
The canonical SMILES for [(7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-acetyloxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate is CC(=O)O[C@H](C[C@]1(C)OC1(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-acetyloxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate?
The InChIKey is XCSBPCUQANGXSM-LLEUDWDYSA-N. The full InChI is InChI=1S/C32H46O6/c1-18(27(37-20(3)34)17-32(8)29(4,5)38-32)23-9-10-24-28-25(12-14-31(23,24)7)30(6)13-11-22(35)15-21(30)16-26(28)36-19(2)33/h11,13,15,18,23-28H,9-10,12,14,16-17H2,1-8H3/t18-,23+,24-,25-,26+,27+,28-,30-,31+,32-/m0/s1.
What are the key properties of [(7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-acetyloxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate?
[(7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-acetyloxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 526.71 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-acetyloxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 163027998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).