[(3S,5R,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(3R)-2-oxooxolan-3-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C25H36O4 — CID 131878459

IUPAC[(3S,5R,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(3R)-2-oxooxolan-3-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3C4=CC[C@H]([C@H]5CCOC5=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C25H36O4/c1-15(26)29-17-8-11-24(2)16(14-17)4-5-18-20-6-7-21(19-10-13-28-23(19)27)25(20,3)12-9-22(18)24/h6,16-19,21-22H,4-5,7-14H2,1-3H3/t16-,17+,18+,19-,21-,22+,24+,25+/m1/s1
InChIKeySARLCKGNKGPYCU-ZXBJZTTHSA-N
MW400.56 g/mol
LogP5.06
Rot. Bonds2

About [(3S,5R,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(3R)-2-oxooxolan-3-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,5R,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(3R)-2-oxooxolan-3-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 131878459) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is [(3S,5R,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(3R)-2-oxooxolan-3-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(3R)-2-oxooxolan-3-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID131878459
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name[(3S,5R,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(3R)-2-oxooxolan-3-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3C4=CC[C@H]([C@H]5CCOC5=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C25H36O4/c1-15(26)29-17-8-11-24(2)16(14-17)4-5-18-20-6-7-21(19-10-13-28-23(19)27)25(20,3)12-9-22(18)24/h6,16-19,21-22H,4-5,7-14H2,1-3H3/t16-,17+,18+,19-,21-,22+,24+,25+/m1/s1
InChIKeySARLCKGNKGPYCU-ZXBJZTTHSA-N
XLogP5.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,5R,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(3R)-2-oxooxolan-3-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3R,5R,8S,9R,10R,13S,17R)-10,13-dimethyl-17-[(3R)-5-oxooxolan-3-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125125299
(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 627353
[10,13-dimethyl-17-(methylsulfonyloxymethyl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 3287256
[(8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22296132
(4a,6a,8-trimethyl-7-oxo-2,3,4,4b,5,6,10,10a,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl) acetate
CID 557725
[(3S,5R,8R,9S,10S,13R,14R)-17-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11868208
[(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
(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,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
[(3S,5S,8S,9R,10S,13R,14R)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124907359
[(3S,5S,8S,9S,10S,13S,14R)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11911340
1-[[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl acetate
CID 56847262

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(3R)-2-oxooxolan-3-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5R,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(3R)-2-oxooxolan-3-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 131878459) is [(3S,5R,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(3R)-2-oxooxolan-3-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5R,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(3R)-2-oxooxolan-3-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5R,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(3R)-2-oxooxolan-3-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3C4=CC[C@H]([C@H]5CCOC5=O)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(3S,5R,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(3R)-2-oxooxolan-3-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is SARLCKGNKGPYCU-ZXBJZTTHSA-N. The full InChI is InChI=1S/C25H36O4/c1-15(26)29-17-8-11-24(2)16(14-17)4-5-18-20-6-7-21(19-10-13-28-23(19)27)25(20,3)12-9-22(18)24/h6,16-19,21-22H,4-5,7-14H2,1-3H3/t16-,17+,18+,19-,21-,22+,24+,25+/m1/s1.
What are the key properties of [(3S,5R,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(3R)-2-oxooxolan-3-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5R,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(3R)-2-oxooxolan-3-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 400.56 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(3R)-2-oxooxolan-3-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 131878459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).