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

C25H36O6 — CID 25240054

IUPAC[(3S,8R,9S,10S,13S,14S,17S)-17-acetyloxy-10-[(R)-acetyloxy(deuterio)methyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILES[2H][C@@H](OC(C)=O)[C@]12CC[C@H](OC(C)=O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2([2H])OC(C)=O
InChIInChI=1S/C25H36O6/c1-15(26)29-14-25-12-9-19(30-16(2)27)13-18(25)5-6-20-21-7-8-23(31-17(3)28)24(21,4)11-10-22(20)25/h5,19-23H,6-14H2,1-4H3/t19-,20-,21-,22-,23-,24-,25+/m0/s1/i14D,23D/t14-,19+,20+,21+,22+,23+,24+,25-/m1
InChIKeyVYZKDFDGOYBYSU-FKAYZOHQSA-N
MW434.57 g/mol
LogP4.36
Rot. Bonds4

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

[(3S,8R,9S,10S,13S,14S,17S)-17-acetyloxy-10-[(R)-acetyloxy(deuterio)methyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 25240054) has the molecular formula C25H36O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is [(3S,8R,9S,10S,13S,14S,17S)-17-acetyloxy-10-[(R)-acetyloxy(deuterio)methyl]-17-deuterio-13-methyl-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,10S,13S,14S,17S)-17-acetyloxy-10-[(R)-acetyloxy(deuterio)methyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID25240054
Molecular FormulaC25H36O6
Molecular Weight434.57 g/mol
Exact Mass434.26
IUPAC Name[(3S,8R,9S,10S,13S,14S,17S)-17-acetyloxy-10-[(R)-acetyloxy(deuterio)methyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILES[2H][C@@H](OC(C)=O)[C@]12CC[C@H](OC(C)=O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2([2H])OC(C)=O
InChIInChI=1S/C25H36O6/c1-15(26)29-14-25-12-9-19(30-16(2)27)13-18(25)5-6-20-21-7-8-23(31-17(3)28)24(21,4)11-10-22(20)25/h5,19-23H,6-14H2,1-4H3/t19-,20-,21-,22-,23-,24-,25+/m0/s1/i14D,23D/t14-,19+,20+,21+,22+,23+,24+,25-/m1
InChIKeyVYZKDFDGOYBYSU-FKAYZOHQSA-N
XLogP4.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,8R,9S,10S,13S,14S,17S)-17-acetyloxy-10-[(R)-acetyloxy(deuterio)methyl]-17-deuterio-13-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

[(S)-[(8R,9S,10S,13S,14S,17S)-17-acetyloxy-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]-deuteriomethyl] acetate
CID 136898395
[(8R,9S,10S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10-[(S)-[tert-butyl(dimethyl)silyl]oxy-deuteriomethyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11455971
[(3S,8R,9S,10S,13S,14S,17S)-17-deuterio-10-[(S)-deuterio(hydroxy)methyl]-17-hydroxy-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 25240051
(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,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
[(10R,13S)-17-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 154522879
[(3S,8R,9S,10R,13S,14S,17R)-17-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 14320349
[10-ethyl-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163575320
[10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 536544
[(2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxypropyl] acetate
CID 7099964
(3R,8R,9R,10R,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 124757666
[(8S,12R,15S)-8,12-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadec-17-en-15-yl] acetate
CID 143189896

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10S,13S,14S,17S)-17-acetyloxy-10-[(R)-acetyloxy(deuterio)methyl]-17-deuterio-13-methyl-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,10S,13S,14S,17S)-17-acetyloxy-10-[(R)-acetyloxy(deuterio)methyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 25240054) is [(3S,8R,9S,10S,13S,14S,17S)-17-acetyloxy-10-[(R)-acetyloxy(deuterio)methyl]-17-deuterio-13-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,8R,9S,10S,13S,14S,17S)-17-acetyloxy-10-[(R)-acetyloxy(deuterio)methyl]-17-deuterio-13-methyl-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,10S,13S,14S,17S)-17-acetyloxy-10-[(R)-acetyloxy(deuterio)methyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is [2H][C@@H](OC(C)=O)[C@]12CC[C@H](OC(C)=O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2([2H])OC(C)=O.
What is the InChIKey of [(3S,8R,9S,10S,13S,14S,17S)-17-acetyloxy-10-[(R)-acetyloxy(deuterio)methyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is VYZKDFDGOYBYSU-FKAYZOHQSA-N. The full InChI is InChI=1S/C25H36O6/c1-15(26)29-14-25-12-9-19(30-16(2)27)13-18(25)5-6-20-21-7-8-23(31-17(3)28)24(21,4)11-10-22(20)25/h5,19-23H,6-14H2,1-4H3/t19-,20-,21-,22-,23-,24-,25+/m0/s1/i14D,23D/t14-,19+,20+,21+,22+,23+,24+,25-/m1.
What are the key properties of [(3S,8R,9S,10S,13S,14S,17S)-17-acetyloxy-10-[(R)-acetyloxy(deuterio)methyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8R,9S,10S,13S,14S,17S)-17-acetyloxy-10-[(R)-acetyloxy(deuterio)methyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 434.57 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10S,13S,14S,17S)-17-acetyloxy-10-[(R)-acetyloxy(deuterio)methyl]-17-deuterio-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 25240054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).