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

C25H38O5 — CID 11825914

IUPAC[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-acetyloxyethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)OC(C)=O)[C@@]4(CO)CC[C@@H]32)C1
InChIInChI=1S/C25H38O5/c1-15(29-16(2)27)21-7-8-23-20-6-5-18-13-19(30-17(3)28)9-11-24(18,4)22(20)10-12-25(21,23)14-26/h5,15,19-23,26H,6-14H2,1-4H3/t15-,19+,20-,21-,22+,23+,24+,25+/m1/s1
InChIKeyOEOWIKUNLKWYDY-PCHYDOBISA-N
MW418.57 g/mol
LogP4.42
Rot. Bonds4

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

[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-acetyloxyethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 11825914) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-acetyloxyethyl]-13-(hydroxymethyl)-10-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[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-acetyloxyethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID11825914
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-acetyloxyethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)OC(C)=O)[C@@]4(CO)CC[C@@H]32)C1
InChIInChI=1S/C25H38O5/c1-15(29-16(2)27)21-7-8-23-20-6-5-18-13-19(30-17(3)28)9-11-24(18,4)22(20)10-12-25(21,23)14-26/h5,15,19-23,26H,6-14H2,1-4H3/t15-,19+,20-,21-,22+,23+,24+,25+/m1/s1
InChIKeyOEOWIKUNLKWYDY-PCHYDOBISA-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 [(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-acetyloxyethyl]-13-(hydroxymethyl)-10-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

[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14332501
[(3S,8R,9S,10R,13R,14S,17S)-3-acetyloxy-17-[(1R)-1-hydroxyethyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
CID 11122619
[(1S)-1-[(3S,8R,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]ethyl]azanium
CID 11943939
[(3S,8R,9R,10R,13S,14R,17S)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11943938
[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-hydroxyethyl]-10-methyl-13-(phenylsulfanylmethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101222035
(4R)-4-[(3S,8R,9R,10R,13S,14R,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]pentanoic acid
CID 124900875
sodium;boranuide;[(8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 173298599
[(3S,8S,9S,10R,13S,14S,17R)-17-[(1R)-1-cyanoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572243
[(3R,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-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 124900534
[17-[1-(diethylamino)-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 4043315
methyl 3-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate
CID 12918525
[(10R,13R)-10,13-dimethyl-17-[(2R)-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 167169582

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-acetyloxyethyl]-13-(hydroxymethyl)-10-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 [(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-acetyloxyethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 11825914) is [(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-acetyloxyethyl]-13-(hydroxymethyl)-10-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 [(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-acetyloxyethyl]-13-(hydroxymethyl)-10-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 [(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-acetyloxyethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)OC(C)=O)[C@@]4(CO)CC[C@@H]32)C1.
What is the InChIKey of [(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-acetyloxyethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is OEOWIKUNLKWYDY-PCHYDOBISA-N. The full InChI is InChI=1S/C25H38O5/c1-15(29-16(2)27)21-7-8-23-20-6-5-18-13-19(30-17(3)28)9-11-24(18,4)22(20)10-12-25(21,23)14-26/h5,15,19-23,26H,6-14H2,1-4H3/t15-,19+,20-,21-,22+,23+,24+,25+/m1/s1.
What are the key properties of [(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-acetyloxyethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-acetyloxyethyl]-13-(hydroxymethyl)-10-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 [(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-acetyloxyethyl]-13-(hydroxymethyl)-10-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 11825914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).