2-[[16-hydroxy-17-[7-hydroxy-5-(1-hydroxypropan-2-yl)hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C35H56O9 — CID 162979342

IUPAC2-[[16-hydroxy-17-[7-hydroxy-5-(1-hydroxypropan-2-yl)hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(CO)C(=CCO)CCC(C)C1C(O)CC2C3=CCC4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3=CCC21C
InChIInChI=1S/C35H56O9/c1-19(5-6-21(11-14-36)20(2)17-37)29-27(39)16-26-24-8-7-22-15-23(9-12-34(22,3)25(24)10-13-35(26,29)4)43-33-32(42)31(41)30(40)28(18-38)44-33/h8,10-11,19-20,22-23,26-33,36-42H,5-7,9,12-18H2,1-4H3
InChIKeyFSISSTSNMBVPBM-UHFFFAOYSA-N
MW620.82 g/mol
LogP2.60
Rot. Bonds10

About 2-[[16-hydroxy-17-[7-hydroxy-5-(1-hydroxypropan-2-yl)hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[16-hydroxy-17-[7-hydroxy-5-(1-hydroxypropan-2-yl)hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162979342) has the molecular formula C35H56O9 and a molecular weight of 620.82 g/mol. Its IUPAC name is 2-[[16-hydroxy-17-[7-hydroxy-5-(1-hydroxypropan-2-yl)hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[16-hydroxy-17-[7-hydroxy-5-(1-hydroxypropan-2-yl)hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162979342
Molecular FormulaC35H56O9
Molecular Weight620.82 g/mol
Exact Mass620.39
IUPAC Name2-[[16-hydroxy-17-[7-hydroxy-5-(1-hydroxypropan-2-yl)hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(CO)C(=CCO)CCC(C)C1C(O)CC2C3=CCC4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3=CCC21C
InChIInChI=1S/C35H56O9/c1-19(5-6-21(11-14-36)20(2)17-37)29-27(39)16-26-24-8-7-22-15-23(9-12-34(22,3)25(24)10-13-35(26,29)4)43-33-32(42)31(41)30(40)28(18-38)44-33/h8,10-11,19-20,22-23,26-33,36-42H,5-7,9,12-18H2,1-4H3
InChIKeyFSISSTSNMBVPBM-UHFFFAOYSA-N
XLogP2.60
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.82
LogP ≤ 52.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[16-hydroxy-17-[7-hydroxy-5-(1-hydroxypropan-2-yl)hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,10S,13S,14R,16S,17R)-6,16-dihydroxy-17-[(2R)-7-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162858388
(2R,3R,4S,5S,6R)-2-[[(3S,10S,13S,16R,17R)-17-[(5R,6R)-1,5-dihydroxy-5-propan-2-yl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46861673
(2R,3R,4S,5S,6R)-2-[[(3S,5S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71523905
(2R)-2-[(2S,3R)-2,3-dihydroxy-4-methylpentan-3-yl]-4-[(3S,5R,10S,13S,14R,16R,17S)-16-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 162980948
3-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-hydroxyethyl)-6-propan-2-yloxan-2-one
CID 162983909
3-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-propan-2-yl-6-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxan-2-one
CID 163072854
(2R,3R,4S,5S,6R)-2-[[(3S,6R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102195009
(4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 10415268
(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3035540
(2R,3R,4S,5S,6R)-2-[[(2S,5S,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162925621
(2R,3R,4S,5S,6R)-2-[[(1E,2S,5S,7R,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163184359
(2R,3R,4S,5R,6R)-2-[[(3S,5S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10289787

Frequently Asked Questions

What is the IUPAC name of 2-[[16-hydroxy-17-[7-hydroxy-5-(1-hydroxypropan-2-yl)hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[[16-hydroxy-17-[7-hydroxy-5-(1-hydroxypropan-2-yl)hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162979342) is 2-[[16-hydroxy-17-[7-hydroxy-5-(1-hydroxypropan-2-yl)hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[[16-hydroxy-17-[7-hydroxy-5-(1-hydroxypropan-2-yl)hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[[16-hydroxy-17-[7-hydroxy-5-(1-hydroxypropan-2-yl)hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(CO)C(=CCO)CCC(C)C1C(O)CC2C3=CCC4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3=CCC21C.
What is the InChIKey of 2-[[16-hydroxy-17-[7-hydroxy-5-(1-hydroxypropan-2-yl)hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is FSISSTSNMBVPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O9/c1-19(5-6-21(11-14-36)20(2)17-37)29-27(39)16-26-24-8-7-22-15-23(9-12-34(22,3)25(24)10-13-35(26,29)4)43-33-32(42)31(41)30(40)28(18-38)44-33/h8,10-11,19-20,22-23,26-33,36-42H,5-7,9,12-18H2,1-4H3.
What are the key properties of 2-[[16-hydroxy-17-[7-hydroxy-5-(1-hydroxypropan-2-yl)hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[[16-hydroxy-17-[7-hydroxy-5-(1-hydroxypropan-2-yl)hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 620.82 g/mol, XLogP of 2.60, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[16-hydroxy-17-[7-hydroxy-5-(1-hydroxypropan-2-yl)hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162979342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).