(2S,6R,8S,12S,13S,15R,17S)-17-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-8-methyl-10-methylidene-14,18,24-trioxatetracyclo[17.2.2.12,6.013,15]tetracosa-1(22),3,19(23),20-tetraen-12-ol

C32H42O6 — CID 59027066

IUPAC(2S,6R,8S,12S,13S,15R,17S)-17-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-8-methyl-10-methylidene-14,18,24-trioxatetracyclo[17.2.2.12,6.013,15]tetracosa-1(22),3,19(23),20-tetraen-12-ol
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@H](O2)c2ccc(cc2)O[C@H]([C@@H](O)/C=C/[C@@H]2CC(C)=CCO2)C[C@H]2O[C@H]2[C@@H](O)C1
InChIInChI=1S/C32H42O6/c1-20-13-14-35-25(16-20)11-12-27(33)30-19-31-32(38-31)28(34)18-22(3)15-21(2)17-26-5-4-6-29(37-26)23-7-9-24(36-30)10-8-23/h4,6-13,21,25-34H,3,5,14-19H2,1-2H3/b12-11+/t21-,25+,26-,27-,28-,29-,30-,31+,32-/m0/s1
InChIKeyFFWUHAVNSJHQHQ-PYDXCPJGSA-N
MW522.68 g/mol
LogP5.37
Rot. Bonds3

About (2S,6R,8S,12S,13S,15R,17S)-17-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-8-methyl-10-methylidene-14,18,24-trioxatetracyclo[17.2.2.12,6.013,15]tetracosa-1(22),3,19(23),20-tetraen-12-ol

(2S,6R,8S,12S,13S,15R,17S)-17-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-8-methyl-10-methylidene-14,18,24-trioxatetracyclo[17.2.2.12,6.013,15]tetracosa-1(22),3,19(23),20-tetraen-12-ol (PubChem CID 59027066) has the molecular formula C32H42O6 and a molecular weight of 522.68 g/mol. Its IUPAC name is (2S,6R,8S,12S,13S,15R,17S)-17-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-8-methyl-10-methylidene-14,18,24-trioxatetracyclo[17.2.2.12,6.013,15]tetracosa-1(22),3,19(23),20-tetraen-12-ol.

Molecular Properties

Compound Name(2S,6R,8S,12S,13S,15R,17S)-17-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-8-methyl-10-methylidene-14,18,24-trioxatetracyclo[17.2.2.12,6.013,15]tetracosa-1(22),3,19(23),20-tetraen-12-ol
PubChem CID59027066
Molecular FormulaC32H42O6
Molecular Weight522.68 g/mol
Exact Mass522.30
IUPAC Name(2S,6R,8S,12S,13S,15R,17S)-17-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-8-methyl-10-methylidene-14,18,24-trioxatetracyclo[17.2.2.12,6.013,15]tetracosa-1(22),3,19(23),20-tetraen-12-ol
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@H](O2)c2ccc(cc2)O[C@H]([C@@H](O)/C=C/[C@@H]2CC(C)=CCO2)C[C@H]2O[C@H]2[C@@H](O)C1
InChIInChI=1S/C32H42O6/c1-20-13-14-35-25(16-20)11-12-27(33)30-19-31-32(38-31)28(34)18-22(3)15-21(2)17-26-5-4-6-29(37-26)23-7-9-24(36-30)10-8-23/h4,6-13,21,25-34H,3,5,14-19H2,1-2H3/b12-11+/t21-,25+,26-,27-,28-,29-,30-,31+,32-/m0/s1
InChIKeyFFWUHAVNSJHQHQ-PYDXCPJGSA-N
XLogP5.37
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,6R,8S,12S,13S,15R,17S)-17-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-8-methyl-10-methylidene-14,18,24-trioxatetracyclo[17.2.2.12,6.013,15]tetracosa-1(22),3,19(23),20-tetraen-12-ol with MolForge

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Related Compounds

(1R,3S,7S,8R,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 59026941
(1R,3S,7R,8R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 143024870
(1R,3R,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2R)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 162916719
(1S,7S,8S,10R,12S,15E,18S)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 177416964
(1R,3S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 11443695
(1R,11S,13S,15S,16S,20S,22R)-16-hydroxy-11-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-20-methyl-18-methylidene-10,14,26-trioxatetracyclo[20.3.1.03,8.013,15]hexacosa-3,5,7,24-tetraen-9-one
CID 89079680
(1R,3S,7S,8S,10S,12S,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docos-19-en-15-yn-14-one
CID 11733974
(1S,3S,7S,8S,10R,12S,15Z,18S)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,23-trioxatricyclo[16.4.1.08,10]tricos-15-en-14-one
CID 59026979
(1R,3Z,7S,9R,10S,11S,15S,17R)-9,10,11-trihydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one
CID 59027027
[(1R,3S,7S,8R,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] acetate
CID 42622625
7-hydroxy-12-[1-hydroxy-3-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 73324030
(1R,7S,15S,17R)-11-hydroxy-7-[(1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 90710363

Frequently Asked Questions

What is the IUPAC name of (2S,6R,8S,12S,13S,15R,17S)-17-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-8-methyl-10-methylidene-14,18,24-trioxatetracyclo[17.2.2.12,6.013,15]tetracosa-1(22),3,19(23),20-tetraen-12-ol?
The IUPAC name of (2S,6R,8S,12S,13S,15R,17S)-17-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-8-methyl-10-methylidene-14,18,24-trioxatetracyclo[17.2.2.12,6.013,15]tetracosa-1(22),3,19(23),20-tetraen-12-ol (CID 59027066) is (2S,6R,8S,12S,13S,15R,17S)-17-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-8-methyl-10-methylidene-14,18,24-trioxatetracyclo[17.2.2.12,6.013,15]tetracosa-1(22),3,19(23),20-tetraen-12-ol.
What is the SMILES notation for (2S,6R,8S,12S,13S,15R,17S)-17-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-8-methyl-10-methylidene-14,18,24-trioxatetracyclo[17.2.2.12,6.013,15]tetracosa-1(22),3,19(23),20-tetraen-12-ol?
The canonical SMILES for (2S,6R,8S,12S,13S,15R,17S)-17-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-8-methyl-10-methylidene-14,18,24-trioxatetracyclo[17.2.2.12,6.013,15]tetracosa-1(22),3,19(23),20-tetraen-12-ol is C=C1C[C@H](C)C[C@@H]2CC=C[C@H](O2)c2ccc(cc2)O[C@H]([C@@H](O)/C=C/[C@@H]2CC(C)=CCO2)C[C@H]2O[C@H]2[C@@H](O)C1.
What is the InChIKey of (2S,6R,8S,12S,13S,15R,17S)-17-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-8-methyl-10-methylidene-14,18,24-trioxatetracyclo[17.2.2.12,6.013,15]tetracosa-1(22),3,19(23),20-tetraen-12-ol?
The InChIKey is FFWUHAVNSJHQHQ-PYDXCPJGSA-N. The full InChI is InChI=1S/C32H42O6/c1-20-13-14-35-25(16-20)11-12-27(33)30-19-31-32(38-31)28(34)18-22(3)15-21(2)17-26-5-4-6-29(37-26)23-7-9-24(36-30)10-8-23/h4,6-13,21,25-34H,3,5,14-19H2,1-2H3/b12-11+/t21-,25+,26-,27-,28-,29-,30-,31+,32-/m0/s1.
What are the key properties of (2S,6R,8S,12S,13S,15R,17S)-17-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-8-methyl-10-methylidene-14,18,24-trioxatetracyclo[17.2.2.12,6.013,15]tetracosa-1(22),3,19(23),20-tetraen-12-ol?
(2S,6R,8S,12S,13S,15R,17S)-17-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-8-methyl-10-methylidene-14,18,24-trioxatetracyclo[17.2.2.12,6.013,15]tetracosa-1(22),3,19(23),20-tetraen-12-ol has a molecular weight of 522.68 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,8S,12S,13S,15R,17S)-17-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-8-methyl-10-methylidene-14,18,24-trioxatetracyclo[17.2.2.12,6.013,15]tetracosa-1(22),3,19(23),20-tetraen-12-ol is sourced from PubChem (CID 59027066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).