[6-[[17-(6-acetyloxy-6-methylheptan-2-yl)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate

C36H58O9 — CID 163108136

IUPAC[6-[[17-(6-acetyloxy-6-methylheptan-2-yl)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
SMILESCC(=O)OC1COC(OC2CCC3(CO)C(=CCC4C3CCC3(C)C(C(C)CCCC(C)(C)OC(C)=O)CCC43)C2)C(O)C1O
InChIInChI=1S/C36H58O9/c1-21(8-7-15-34(4,5)45-23(3)39)27-11-12-28-26-10-9-24-18-25(13-17-36(24,20-37)29(26)14-16-35(27,28)6)44-33-32(41)31(40)30(19-42-33)43-22(2)38/h9,21,25-33,37,40-41H,7-8,10-20H2,1-6H3
InChIKeyDCTAGHDTWSYFHM-UHFFFAOYSA-N
MW634.85 g/mol
LogP5.08
Rot. Bonds10

About [6-[[17-(6-acetyloxy-6-methylheptan-2-yl)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate

[6-[[17-(6-acetyloxy-6-methylheptan-2-yl)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate (PubChem CID 163108136) has the molecular formula C36H58O9 and a molecular weight of 634.85 g/mol. Its IUPAC name is [6-[[17-(6-acetyloxy-6-methylheptan-2-yl)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[6-[[17-(6-acetyloxy-6-methylheptan-2-yl)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
PubChem CID163108136
Molecular FormulaC36H58O9
Molecular Weight634.85 g/mol
Exact Mass634.41
IUPAC Name[6-[[17-(6-acetyloxy-6-methylheptan-2-yl)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
SMILESCC(=O)OC1COC(OC2CCC3(CO)C(=CCC4C3CCC3(C)C(C(C)CCCC(C)(C)OC(C)=O)CCC43)C2)C(O)C1O
InChIInChI=1S/C36H58O9/c1-21(8-7-15-34(4,5)45-23(3)39)27-11-12-28-26-10-9-24-18-25(13-17-36(24,20-37)29(26)14-16-35(27,28)6)44-33-32(41)31(40)30(19-42-33)43-22(2)38/h9,21,25-33,37,40-41H,7-8,10-20H2,1-6H3
InChIKeyDCTAGHDTWSYFHM-UHFFFAOYSA-N
XLogP5.08
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.85
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [6-[[17-(6-acetyloxy-6-methylheptan-2-yl)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate with MolForge

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Related Compounds

[(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-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]oxy]oxan-3-yl] acetate
CID 11284603
[(8S,9S,10S,13R,14S,17R)-10-(methoxymethyl)-13-methyl-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 102061164
[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
[(3S,8S,9S,10S,13R,14S,17R)-3-methoxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methanol
CID 22296460
(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 141089759
[(8S,9S,10S,13R,14S,17R)-10-(carbamoyloxymethyl)-13-methyl-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 102061165
(2S,3S,4R,5S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
CID 162970464
(3S,8S,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
CID 162965656
[(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
[(3S,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 6427285
[(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
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(8S,9S,10R,13R,14S,17R)-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]oxy]oxan-2-yl]methyl acetate
CID 70378924

Frequently Asked Questions

What is the IUPAC name of [6-[[17-(6-acetyloxy-6-methylheptan-2-yl)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?
The IUPAC name of [6-[[17-(6-acetyloxy-6-methylheptan-2-yl)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate (CID 163108136) is [6-[[17-(6-acetyloxy-6-methylheptan-2-yl)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate.
What is the SMILES notation for [6-[[17-(6-acetyloxy-6-methylheptan-2-yl)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?
The canonical SMILES for [6-[[17-(6-acetyloxy-6-methylheptan-2-yl)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate is CC(=O)OC1COC(OC2CCC3(CO)C(=CCC4C3CCC3(C)C(C(C)CCCC(C)(C)OC(C)=O)CCC43)C2)C(O)C1O.
What is the InChIKey of [6-[[17-(6-acetyloxy-6-methylheptan-2-yl)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?
The InChIKey is DCTAGHDTWSYFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O9/c1-21(8-7-15-34(4,5)45-23(3)39)27-11-12-28-26-10-9-24-18-25(13-17-36(24,20-37)29(26)14-16-35(27,28)6)44-33-32(41)31(40)30(19-42-33)43-22(2)38/h9,21,25-33,37,40-41H,7-8,10-20H2,1-6H3.
What are the key properties of [6-[[17-(6-acetyloxy-6-methylheptan-2-yl)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?
[6-[[17-(6-acetyloxy-6-methylheptan-2-yl)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate has a molecular weight of 634.85 g/mol, XLogP of 5.08, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[17-(6-acetyloxy-6-methylheptan-2-yl)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate is sourced from PubChem (CID 163108136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).