methyl (E)-6-[(1S,2S,5R,9R,13R,14R,15S)-15-hydroxy-5-methyl-19-oxapentacyclo[12.3.2.01,13.02,10.05,9]nonadec-10-en-6-yl]-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-enoate

C34H52O10 — CID 163048759

IUPACmethyl (E)-6-[(1S,2S,5R,9R,13R,14R,15S)-15-hydroxy-5-methyl-19-oxapentacyclo[12.3.2.01,13.02,10.05,9]nonadec-10-en-6-yl]-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-enoate
SMILESCOC(=O)C(C)C(/C=C/C(C)C1CC[C@H]2C3=CC[C@H]4[C@H]5OC[C@@]4(CC[C@@H]5O)[C@H]3CC[C@]12C)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C34H52O10/c1-17(5-10-25(18(2)31(40)41-4)43-32-29(39)28(38)27(37)26(15-35)44-32)20-8-9-21-19-6-7-23-30-24(36)12-14-34(23,16-42-30)22(19)11-13-33(20,21)3/h5-6,10,17-18,20-30,32,35-39H,7-9,11-16H2,1-4H3/b10-5+/t17?,18?,20?,21-,22-,23-,24-,25?,26?,27?,28?,29?,30+,32?,33+,34-/m0/s1
InChIKeyGDKJBUABSPQHBC-JZIILEHQSA-N
MW620.78 g/mol
LogP2.10
Rot. Bonds8

About methyl (E)-6-[(1S,2S,5R,9R,13R,14R,15S)-15-hydroxy-5-methyl-19-oxapentacyclo[12.3.2.01,13.02,10.05,9]nonadec-10-en-6-yl]-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-enoate

methyl (E)-6-[(1S,2S,5R,9R,13R,14R,15S)-15-hydroxy-5-methyl-19-oxapentacyclo[12.3.2.01,13.02,10.05,9]nonadec-10-en-6-yl]-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-enoate (PubChem CID 163048759) has the molecular formula C34H52O10 and a molecular weight of 620.78 g/mol. Its IUPAC name is methyl (E)-6-[(1S,2S,5R,9R,13R,14R,15S)-15-hydroxy-5-methyl-19-oxapentacyclo[12.3.2.01,13.02,10.05,9]nonadec-10-en-6-yl]-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[(1S,2S,5R,9R,13R,14R,15S)-15-hydroxy-5-methyl-19-oxapentacyclo[12.3.2.01,13.02,10.05,9]nonadec-10-en-6-yl]-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-enoate
PubChem CID163048759
Molecular FormulaC34H52O10
Molecular Weight620.78 g/mol
Exact Mass620.36
IUPAC Namemethyl (E)-6-[(1S,2S,5R,9R,13R,14R,15S)-15-hydroxy-5-methyl-19-oxapentacyclo[12.3.2.01,13.02,10.05,9]nonadec-10-en-6-yl]-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-enoate
SMILESCOC(=O)C(C)C(/C=C/C(C)C1CC[C@H]2C3=CC[C@H]4[C@H]5OC[C@@]4(CC[C@@H]5O)[C@H]3CC[C@]12C)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C34H52O10/c1-17(5-10-25(18(2)31(40)41-4)43-32-29(39)28(38)27(37)26(15-35)44-32)20-8-9-21-19-6-7-23-30-24(36)12-14-34(23,16-42-30)22(19)11-13-33(20,21)3/h5-6,10,17-18,20-30,32,35-39H,7-9,11-16H2,1-4H3/b10-5+/t17?,18?,20?,21-,22-,23-,24-,25?,26?,27?,28?,29?,30+,32?,33+,34-/m0/s1
InChIKeyGDKJBUABSPQHBC-JZIILEHQSA-N
XLogP2.10
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.78
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (E)-6-[(1S,2S,5R,9R,13R,14R,15S)-15-hydroxy-5-methyl-19-oxapentacyclo[12.3.2.01,13.02,10.05,9]nonadec-10-en-6-yl]-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-enoate with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[[(3S,5R,9R,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-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-(hexadecoxymethyl)oxane-3,4,5-triol
CID 163004584
(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-[[(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
6-[5,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-3-en-2-yl]-3a-hydroxy-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one
CID 163128474
2-[[17-(5,6-dimethylhept-3-en-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]oxane-3,4,5-triol
CID 74052644
(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-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]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12895781
2-[[17-(5-ethyl-6-methylhept-3-en-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]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73072970
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 6-[[17-(5-ethyl-6-methylhept-3-en-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]-3,4,5-trihydroxyoxane-2-carboxylate
CID 163040004
[17-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 169180102
[(9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57373528
(2R,3R,4S,5S,6R)-2-[[(10R,13R,17R)-17-[(3E,5R)-5-ethyl-6-methylhepta-3,6-dien-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]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10099588
(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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[(1S,2S,5R,9R,13R,14R,15S)-15-hydroxy-5-methyl-19-oxapentacyclo[12.3.2.01,13.02,10.05,9]nonadec-10-en-6-yl]-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-enoate?
The IUPAC name of methyl (E)-6-[(1S,2S,5R,9R,13R,14R,15S)-15-hydroxy-5-methyl-19-oxapentacyclo[12.3.2.01,13.02,10.05,9]nonadec-10-en-6-yl]-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-enoate (CID 163048759) is methyl (E)-6-[(1S,2S,5R,9R,13R,14R,15S)-15-hydroxy-5-methyl-19-oxapentacyclo[12.3.2.01,13.02,10.05,9]nonadec-10-en-6-yl]-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-enoate.
What is the SMILES notation for methyl (E)-6-[(1S,2S,5R,9R,13R,14R,15S)-15-hydroxy-5-methyl-19-oxapentacyclo[12.3.2.01,13.02,10.05,9]nonadec-10-en-6-yl]-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-enoate?
The canonical SMILES for methyl (E)-6-[(1S,2S,5R,9R,13R,14R,15S)-15-hydroxy-5-methyl-19-oxapentacyclo[12.3.2.01,13.02,10.05,9]nonadec-10-en-6-yl]-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-enoate is COC(=O)C(C)C(/C=C/C(C)C1CC[C@H]2C3=CC[C@H]4[C@H]5OC[C@@]4(CC[C@@H]5O)[C@H]3CC[C@]12C)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of methyl (E)-6-[(1S,2S,5R,9R,13R,14R,15S)-15-hydroxy-5-methyl-19-oxapentacyclo[12.3.2.01,13.02,10.05,9]nonadec-10-en-6-yl]-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-enoate?
The InChIKey is GDKJBUABSPQHBC-JZIILEHQSA-N. The full InChI is InChI=1S/C34H52O10/c1-17(5-10-25(18(2)31(40)41-4)43-32-29(39)28(38)27(37)26(15-35)44-32)20-8-9-21-19-6-7-23-30-24(36)12-14-34(23,16-42-30)22(19)11-13-33(20,21)3/h5-6,10,17-18,20-30,32,35-39H,7-9,11-16H2,1-4H3/b10-5+/t17?,18?,20?,21-,22-,23-,24-,25?,26?,27?,28?,29?,30+,32?,33+,34-/m0/s1.
What are the key properties of methyl (E)-6-[(1S,2S,5R,9R,13R,14R,15S)-15-hydroxy-5-methyl-19-oxapentacyclo[12.3.2.01,13.02,10.05,9]nonadec-10-en-6-yl]-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-enoate?
methyl (E)-6-[(1S,2S,5R,9R,13R,14R,15S)-15-hydroxy-5-methyl-19-oxapentacyclo[12.3.2.01,13.02,10.05,9]nonadec-10-en-6-yl]-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-enoate has a molecular weight of 620.78 g/mol, XLogP of 2.10, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[(1S,2S,5R,9R,13R,14R,15S)-15-hydroxy-5-methyl-19-oxapentacyclo[12.3.2.01,13.02,10.05,9]nonadec-10-en-6-yl]-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-enoate is sourced from PubChem (CID 163048759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).