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

C25H38O5 — CID 67865282

IUPAC[(8R,9R,10S,13S,14S)-17-acetyloxy-15-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCCC1CC(OC(C)=O)[C@@]2(C)CC[C@@H]3[C@@H](CC=C4CC(OC(C)=O)CC[C@@]43CO)[C@H]12
InChIInChI=1S/C25H38O5/c1-5-17-12-22(30-16(3)28)24(4)10-9-21-20(23(17)24)7-6-18-13-19(29-15(2)27)8-11-25(18,21)14-26/h6,17,19-23,26H,5,7-14H2,1-4H3/t17?,19?,20-,21-,22?,23+,24-,25-/m1/s1
InChIKeyVNZBYBAMNLSUAA-NPXVFHMUSA-N
MW418.57 g/mol
LogP4.42
Rot. Bonds4

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

[(8R,9R,10S,13S,14S)-17-acetyloxy-15-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 67865282) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is [(8R,9R,10S,13S,14S)-17-acetyloxy-15-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(8R,9R,10S,13S,14S)-17-acetyloxy-15-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID67865282
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name[(8R,9R,10S,13S,14S)-17-acetyloxy-15-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCCC1CC(OC(C)=O)[C@@]2(C)CC[C@@H]3[C@@H](CC=C4CC(OC(C)=O)CC[C@@]43CO)[C@H]12
InChIInChI=1S/C25H38O5/c1-5-17-12-22(30-16(3)28)24(4)10-9-21-20(23(17)24)7-6-18-13-19(29-15(2)27)8-11-25(18,21)14-26/h6,17,19-23,26H,5,7-14H2,1-4H3/t17?,19?,20-,21-,22?,23+,24-,25-/m1/s1
InChIKeyVNZBYBAMNLSUAA-NPXVFHMUSA-N
XLogP4.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8R,9R,10S,13S,14S)-17-acetyloxy-15-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[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
[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 70604765
[3-fluoro-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 595853
[(8S,9S,10R,13S,14S,17S)-17-acetyl-16-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67557650
[(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
[(13R)-16-ethyl-10,13-dimethyl-17-propanoyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 142191102
[(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
[(3S,8S,9S,10S,13S,14S,17S)-17-acetyloxy-10-formyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10362853
[(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
[(3S,8S,9S,10S,13S,14S)-10-(iodomethyl)-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 14444813
[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
[(8S,9R,10R,13S,14S)-1,3-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 57242124

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10S,13S,14S)-17-acetyloxy-15-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(8R,9R,10S,13S,14S)-17-acetyloxy-15-ethyl-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 67865282) is [(8R,9R,10S,13S,14S)-17-acetyloxy-15-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(8R,9R,10S,13S,14S)-17-acetyloxy-15-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(8R,9R,10S,13S,14S)-17-acetyloxy-15-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CCC1CC(OC(C)=O)[C@@]2(C)CC[C@@H]3[C@@H](CC=C4CC(OC(C)=O)CC[C@@]43CO)[C@H]12.
What is the InChIKey of [(8R,9R,10S,13S,14S)-17-acetyloxy-15-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is VNZBYBAMNLSUAA-NPXVFHMUSA-N. The full InChI is InChI=1S/C25H38O5/c1-5-17-12-22(30-16(3)28)24(4)10-9-21-20(23(17)24)7-6-18-13-19(29-15(2)27)8-11-25(18,21)14-26/h6,17,19-23,26H,5,7-14H2,1-4H3/t17?,19?,20-,21-,22?,23+,24-,25-/m1/s1.
What are the key properties of [(8R,9R,10S,13S,14S)-17-acetyloxy-15-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(8R,9R,10S,13S,14S)-17-acetyloxy-15-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 418.57 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10S,13S,14S)-17-acetyloxy-15-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 67865282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).