2-(hydroxymethyl)-6-[[8-(4-hydroxy-6-methylhept-5-en-2-yl)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol

C36H58O8 — CID 163122394

IUPAC2-(hydroxymethyl)-6-[[8-(4-hydroxy-6-methylhept-5-en-2-yl)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
SMILESCC(C)=CC(O)CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O)C1O)C5(C)C
InChIInChI=1S/C36H58O8/c1-20(2)16-22(38)17-21(3)23-10-12-34(7)25-11-13-36-26(35(25,19-42-36)15-14-33(23,34)6)8-9-27(32(36,4)5)44-31-30(41)29(40)28(39)24(18-37)43-31/h11,13,16,21-31,37-41H,8-10,12,14-15,17-19H2,1-7H3
InChIKeyBYTNSUUKOIFJOJ-UHFFFAOYSA-N
MW618.85 g/mol
LogP4.12
Rot. Bonds7

About 2-(hydroxymethyl)-6-[[8-(4-hydroxy-6-methylhept-5-en-2-yl)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[[8-(4-hydroxy-6-methylhept-5-en-2-yl)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol (PubChem CID 163122394) has the molecular formula C36H58O8 and a molecular weight of 618.85 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[[8-(4-hydroxy-6-methylhept-5-en-2-yl)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[[8-(4-hydroxy-6-methylhept-5-en-2-yl)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
PubChem CID163122394
Molecular FormulaC36H58O8
Molecular Weight618.85 g/mol
Exact Mass618.41
IUPAC Name2-(hydroxymethyl)-6-[[8-(4-hydroxy-6-methylhept-5-en-2-yl)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
SMILESCC(C)=CC(O)CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O)C1O)C5(C)C
InChIInChI=1S/C36H58O8/c1-20(2)16-22(38)17-21(3)23-10-12-34(7)25-11-13-36-26(35(25,19-42-36)15-14-33(23,34)6)8-9-27(32(36,4)5)44-31-30(41)29(40)28(39)24(18-37)43-31/h11,13,16,21-31,37-41H,8-10,12,14-15,17-19H2,1-7H3
InChIKeyBYTNSUUKOIFJOJ-UHFFFAOYSA-N
XLogP4.12
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.85
LogP ≤ 54.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(hydroxymethyl)-6-[[8-(4-hydroxy-6-methylhept-5-en-2-yl)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,13S,16S)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
CID 163186521
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
CID 91895422
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(5S,8R,9R,12S,16S)-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
CID 167334944
2-[[19-hydroxy-8-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162917626
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
CID 101077713
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,16S,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
CID 10770521
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-19-methylidene-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
CID 71720077
(8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
CID 101262795
(2R)-2-[[(1S,4R,5S,8S,13R,14S,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162855411
2-[[6-[[17-(4,5-dihydroxy-6-methylheptan-2-yl)-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163052466
2-[2-[4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,10S,13S,17S,19S,20R)-2-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 16745533
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol
CID 56961673

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[[8-(4-hydroxy-6-methylhept-5-en-2-yl)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[[8-(4-hydroxy-6-methylhept-5-en-2-yl)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol (CID 163122394) is 2-(hydroxymethyl)-6-[[8-(4-hydroxy-6-methylhept-5-en-2-yl)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[[8-(4-hydroxy-6-methylhept-5-en-2-yl)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[[8-(4-hydroxy-6-methylhept-5-en-2-yl)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol is CC(C)=CC(O)CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O)C1O)C5(C)C.
What is the InChIKey of 2-(hydroxymethyl)-6-[[8-(4-hydroxy-6-methylhept-5-en-2-yl)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol?
The InChIKey is BYTNSUUKOIFJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O8/c1-20(2)16-22(38)17-21(3)23-10-12-34(7)25-11-13-36-26(35(25,19-42-36)15-14-33(23,34)6)8-9-27(32(36,4)5)44-31-30(41)29(40)28(39)24(18-37)43-31/h11,13,16,21-31,37-41H,8-10,12,14-15,17-19H2,1-7H3.
What are the key properties of 2-(hydroxymethyl)-6-[[8-(4-hydroxy-6-methylhept-5-en-2-yl)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol?
2-(hydroxymethyl)-6-[[8-(4-hydroxy-6-methylhept-5-en-2-yl)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol has a molecular weight of 618.85 g/mol, XLogP of 4.12, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[[8-(4-hydroxy-6-methylhept-5-en-2-yl)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 163122394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).