[2-[(10R,13S,16R,17R)-11-acetyloxy-17-hydroperoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C26H34O8 — CID 135638944

IUPAC[2-[(10R,13S,16R,17R)-11-acetyloxy-17-hydroperoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(OO)[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(OC(C)=O)C[C@@]21C
InChIInChI=1S/C26H34O8/c1-14-10-20-19-7-6-17-11-18(29)8-9-24(17,4)23(19)21(33-16(3)28)12-25(20,5)26(14,34-31)22(30)13-32-15(2)27/h8-9,11,14,19-21,23,31H,6-7,10,12-13H2,1-5H3/t14-,19?,20?,21?,23?,24+,25+,26+/m1/s1
InChIKeyRLPYBDPXYUMMPL-IELGNEEFSA-N
MW474.55 g/mol
LogP3.44
Rot. Bonds5

About [2-[(10R,13S,16R,17R)-11-acetyloxy-17-hydroperoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(10R,13S,16R,17R)-11-acetyloxy-17-hydroperoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 135638944) has the molecular formula C26H34O8 and a molecular weight of 474.55 g/mol. Its IUPAC name is [2-[(10R,13S,16R,17R)-11-acetyloxy-17-hydroperoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(10R,13S,16R,17R)-11-acetyloxy-17-hydroperoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID135638944
Molecular FormulaC26H34O8
Molecular Weight474.55 g/mol
Exact Mass474.23
IUPAC Name[2-[(10R,13S,16R,17R)-11-acetyloxy-17-hydroperoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(OO)[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(OC(C)=O)C[C@@]21C
InChIInChI=1S/C26H34O8/c1-14-10-20-19-7-6-17-11-18(29)8-9-24(17,4)23(19)21(33-16(3)28)12-25(20,5)26(14,34-31)22(30)13-32-15(2)27/h8-9,11,14,19-21,23,31H,6-7,10,12-13H2,1-5H3/t14-,19?,20?,21?,23?,24+,25+,26+/m1/s1
InChIKeyRLPYBDPXYUMMPL-IELGNEEFSA-N
XLogP3.44
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [2-[(10R,13S,16R,17R)-11-acetyloxy-17-hydroperoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(8R,9R,10R,11S,13R,14R,17S)-11-acetyloxy-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124900923
[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22805959
[2-[(8S,9S,10R,11R,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70252870
[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70503996
[2-[(8R,9R,10R,11S,13S,14R,16R,17R)-16-acetyloxy-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125036563
[2-[(8S,9S,10R,11S,13S,14S,17S)-11-formyloxy-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 88774782
[2-[(8R,9R,10R,11S,13S,14R)-11-acetyloxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124900443
[2-oxo-2-[(10R,13S,16R,17S)-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 157499837
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-11-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70638111
[2-[(8S,10R,11S,13S,14S,16R,17R)-11-hydroxy-17-methoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate
CID 170739752
[2-[(8R,9S,10S,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51398077
[2-[(8S,9S,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51358329

Frequently Asked Questions

What is the IUPAC name of [2-[(10R,13S,16R,17R)-11-acetyloxy-17-hydroperoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(10R,13S,16R,17R)-11-acetyloxy-17-hydroperoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 135638944) is [2-[(10R,13S,16R,17R)-11-acetyloxy-17-hydroperoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(10R,13S,16R,17R)-11-acetyloxy-17-hydroperoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(10R,13S,16R,17R)-11-acetyloxy-17-hydroperoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(OO)[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(OC(C)=O)C[C@@]21C.
What is the InChIKey of [2-[(10R,13S,16R,17R)-11-acetyloxy-17-hydroperoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is RLPYBDPXYUMMPL-IELGNEEFSA-N. The full InChI is InChI=1S/C26H34O8/c1-14-10-20-19-7-6-17-11-18(29)8-9-24(17,4)23(19)21(33-16(3)28)12-25(20,5)26(14,34-31)22(30)13-32-15(2)27/h8-9,11,14,19-21,23,31H,6-7,10,12-13H2,1-5H3/t14-,19?,20?,21?,23?,24+,25+,26+/m1/s1.
What are the key properties of [2-[(10R,13S,16R,17R)-11-acetyloxy-17-hydroperoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(10R,13S,16R,17R)-11-acetyloxy-17-hydroperoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 474.55 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(10R,13S,16R,17R)-11-acetyloxy-17-hydroperoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 135638944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).