[(3R,5S,8S,9R,10S,13S,14S,15S,17S)-17-acetyl-15-acetyloxy-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

C25H38O6 — CID 99600305

IUPAC[(3R,5S,8S,9R,10S,13S,14S,15S,17S)-17-acetyl-15-acetyloxy-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4[C@@H](OC(C)=O)C[C@H](C(C)=O)[C@@]4(C)CC[C@@]32O)C1
InChIInChI=1S/C25H38O6/c1-14(26)20-13-21(31-16(3)28)22-19-7-6-17-12-18(30-15(2)27)8-9-24(17,5)25(19,29)11-10-23(20,22)4/h17-22,29H,6-13H2,1-5H3/t17-,18+,19-,20+,21-,22+,23+,24-,25+/m0/s1
InChIKeyBTJJGPCIDWESHX-RJFXTKSVSA-N
MW434.57 g/mol
LogP3.82
Rot. Bonds3

About [(3R,5S,8S,9R,10S,13S,14S,15S,17S)-17-acetyl-15-acetyloxy-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3R,5S,8S,9R,10S,13S,14S,15S,17S)-17-acetyl-15-acetyloxy-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 99600305) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is [(3R,5S,8S,9R,10S,13S,14S,15S,17S)-17-acetyl-15-acetyloxy-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,8S,9R,10S,13S,14S,15S,17S)-17-acetyl-15-acetyloxy-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID99600305
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name[(3R,5S,8S,9R,10S,13S,14S,15S,17S)-17-acetyl-15-acetyloxy-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4[C@@H](OC(C)=O)C[C@H](C(C)=O)[C@@]4(C)CC[C@@]32O)C1
InChIInChI=1S/C25H38O6/c1-14(26)20-13-21(31-16(3)28)22-19-7-6-17-12-18(30-15(2)27)8-9-24(17,5)25(19,29)11-10-23(20,22)4/h17-22,29H,6-13H2,1-5H3/t17-,18+,19-,20+,21-,22+,23+,24-,25+/m0/s1
InChIKeyBTJJGPCIDWESHX-RJFXTKSVSA-N
XLogP3.82
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R,5S,8S,9R,10S,13S,14S,15S,17S)-17-acetyl-15-acetyloxy-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

(17-acetyl-11-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 541255
[(3R,5R,7R,10S,13S)-17-acetyl-7-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90121417
3-acetyloxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 5043208
[(5S,15S)-17-acetyl-12,15-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 45044014
[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11110858
[(3R,5R,8S,10R,11R,13S,14S,17R)-11-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 163058443
[(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
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125035090
[(3S,8S,9S,10S,11S,12R,13S,14S,17S)-17-acetyl-11,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101377902
(3S,10S,11S,13R,14S,17S)-3,11-diacetyloxy-14-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 10138804
[(1S,2R,5R,7R,9S,11R,12S,15S,16R,18R)-15-acetyl-18-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125031372
(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate
CID 129162581

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8S,9R,10S,13S,14S,15S,17S)-17-acetyl-15-acetyloxy-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5S,8S,9R,10S,13S,14S,15S,17S)-17-acetyl-15-acetyloxy-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 99600305) is [(3R,5S,8S,9R,10S,13S,14S,15S,17S)-17-acetyl-15-acetyloxy-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5S,8S,9R,10S,13S,14S,15S,17S)-17-acetyl-15-acetyloxy-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5S,8S,9R,10S,13S,14S,15S,17S)-17-acetyl-15-acetyloxy-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4[C@@H](OC(C)=O)C[C@H](C(C)=O)[C@@]4(C)CC[C@@]32O)C1.
What is the InChIKey of [(3R,5S,8S,9R,10S,13S,14S,15S,17S)-17-acetyl-15-acetyloxy-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is BTJJGPCIDWESHX-RJFXTKSVSA-N. The full InChI is InChI=1S/C25H38O6/c1-14(26)20-13-21(31-16(3)28)22-19-7-6-17-12-18(30-15(2)27)8-9-24(17,5)25(19,29)11-10-23(20,22)4/h17-22,29H,6-13H2,1-5H3/t17-,18+,19-,20+,21-,22+,23+,24-,25+/m0/s1.
What are the key properties of [(3R,5S,8S,9R,10S,13S,14S,15S,17S)-17-acetyl-15-acetyloxy-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5S,8S,9R,10S,13S,14S,15S,17S)-17-acetyl-15-acetyloxy-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 434.57 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8S,9R,10S,13S,14S,15S,17S)-17-acetyl-15-acetyloxy-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 99600305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).