(1R,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(4-methyloxan-2-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

C29H42O7 — CID 25104423

IUPAC(1R,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(4-methyloxan-2-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
SMILESC=C1CCC[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@@H](O)/C=C/C3CC(C)CCO3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C29H42O7/c1-19-6-3-7-21-8-4-9-22(34-21)10-5-11-28(32)35-26(18-27-29(36-27)25(31)17-19)24(30)13-12-23-16-20(2)14-15-33-23/h4-5,9,11-13,20-27,29-31H,1,3,6-8,10,14-18H2,2H3/b11-5+,13-12+/t20?,21-,22+,23?,24+,25+,26+,27+,29+/m1/s1
InChIKeyJUABONSBRVAQLB-ZIPIYYRBSA-N
MW502.65 g/mol
LogP3.94
Rot. Bonds3

About (1R,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(4-methyloxan-2-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

(1R,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(4-methyloxan-2-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (PubChem CID 25104423) has the molecular formula C29H42O7 and a molecular weight of 502.65 g/mol. Its IUPAC name is (1R,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(4-methyloxan-2-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.

Molecular Properties

Compound Name(1R,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(4-methyloxan-2-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
PubChem CID25104423
Molecular FormulaC29H42O7
Molecular Weight502.65 g/mol
Exact Mass502.29
IUPAC Name(1R,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(4-methyloxan-2-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
SMILESC=C1CCC[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@@H](O)/C=C/C3CC(C)CCO3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C29H42O7/c1-19-6-3-7-21-8-4-9-22(34-21)10-5-11-28(32)35-26(18-27-29(36-27)25(31)17-19)24(30)13-12-23-16-20(2)14-15-33-23/h4-5,9,11-13,20-27,29-31H,1,3,6-8,10,14-18H2,2H3/b11-5+,13-12+/t20?,21-,22+,23?,24+,25+,26+,27+,29+/m1/s1
InChIKeyJUABONSBRVAQLB-ZIPIYYRBSA-N
XLogP3.94
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(4-methyloxan-2-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(4-methyloxan-2-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The IUPAC name of (1R,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(4-methyloxan-2-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (CID 25104423) is (1R,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(4-methyloxan-2-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.
What is the SMILES notation for (1R,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(4-methyloxan-2-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The canonical SMILES for (1R,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(4-methyloxan-2-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is C=C1CCC[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@@H](O)/C=C/C3CC(C)CCO3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2.
What is the InChIKey of (1R,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(4-methyloxan-2-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The InChIKey is JUABONSBRVAQLB-ZIPIYYRBSA-N. The full InChI is InChI=1S/C29H42O7/c1-19-6-3-7-21-8-4-9-22(34-21)10-5-11-28(32)35-26(18-27-29(36-27)25(31)17-19)24(30)13-12-23-16-20(2)14-15-33-23/h4-5,9,11-13,20-27,29-31H,1,3,6-8,10,14-18H2,2H3/b11-5+,13-12+/t20?,21-,22+,23?,24+,25+,26+,27+,29+/m1/s1.
What are the key properties of (1R,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(4-methyloxan-2-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
(1R,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(4-methyloxan-2-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one has a molecular weight of 502.65 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-(4-methyloxan-2-yl)prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is sourced from PubChem (CID 25104423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).