(10S,14S,15E,18S)-14-hydroxy-18-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,4,10-trimethyl-12-methylidene-1,7-dioxacyclooctadec-15-ene-2,6-dione

C29H44O7 — CID 89205074

IUPAC(10S,14S,15E,18S)-14-hydroxy-18-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,4,10-trimethyl-12-methylidene-1,7-dioxacyclooctadec-15-ene-2,6-dione
SMILESC=C1C[C@H](C)CCOC(=O)CC(C)C(C)C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]2CC(C)=CCO2)C/C=C/[C@@H](O)C1
InChIInChI=1S/C29H44O7/c1-19-12-14-35-28(32)18-22(4)23(5)29(33)36-27(8-6-7-24(30)16-21(3)15-19)26(31)10-9-25-17-20(2)11-13-34-25/h6-7,9-11,19,22-27,30-31H,3,8,12-18H2,1-2,4-5H3/b7-6+,10-9+/t19-,22?,23?,24-,25-,26+,27+/m1/s1
InChIKeyXAVUMDNFZIFTDL-KFVJFZTFSA-N
MW504.66 g/mol
LogP4.44
Rot. Bonds3

About (10S,14S,15E,18S)-14-hydroxy-18-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,4,10-trimethyl-12-methylidene-1,7-dioxacyclooctadec-15-ene-2,6-dione

(10S,14S,15E,18S)-14-hydroxy-18-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,4,10-trimethyl-12-methylidene-1,7-dioxacyclooctadec-15-ene-2,6-dione (PubChem CID 89205074) has the molecular formula C29H44O7 and a molecular weight of 504.66 g/mol. Its IUPAC name is (10S,14S,15E,18S)-14-hydroxy-18-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,4,10-trimethyl-12-methylidene-1,7-dioxacyclooctadec-15-ene-2,6-dione.

Molecular Properties

Compound Name(10S,14S,15E,18S)-14-hydroxy-18-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,4,10-trimethyl-12-methylidene-1,7-dioxacyclooctadec-15-ene-2,6-dione
PubChem CID89205074
Molecular FormulaC29H44O7
Molecular Weight504.66 g/mol
Exact Mass504.31
IUPAC Name(10S,14S,15E,18S)-14-hydroxy-18-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,4,10-trimethyl-12-methylidene-1,7-dioxacyclooctadec-15-ene-2,6-dione
SMILESC=C1C[C@H](C)CCOC(=O)CC(C)C(C)C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]2CC(C)=CCO2)C/C=C/[C@@H](O)C1
InChIInChI=1S/C29H44O7/c1-19-12-14-35-28(32)18-22(4)23(5)29(33)36-27(8-6-7-24(30)16-21(3)15-19)26(31)10-9-25-17-20(2)11-13-34-25/h6-7,9-11,19,22-27,30-31H,3,8,12-18H2,1-2,4-5H3/b7-6+,10-9+/t19-,22?,23?,24-,25-,26+,27+/m1/s1
InChIKeyXAVUMDNFZIFTDL-KFVJFZTFSA-N
XLogP4.44
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (10S,14S,15E,18S)-14-hydroxy-18-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,4,10-trimethyl-12-methylidene-1,7-dioxacyclooctadec-15-ene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,14S,15E,18S)-14-hydroxy-18-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,4,10-trimethyl-12-methylidene-1,7-dioxacyclooctadec-15-ene-2,6-dione?
The IUPAC name of (10S,14S,15E,18S)-14-hydroxy-18-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,4,10-trimethyl-12-methylidene-1,7-dioxacyclooctadec-15-ene-2,6-dione (CID 89205074) is (10S,14S,15E,18S)-14-hydroxy-18-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,4,10-trimethyl-12-methylidene-1,7-dioxacyclooctadec-15-ene-2,6-dione.
What is the SMILES notation for (10S,14S,15E,18S)-14-hydroxy-18-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,4,10-trimethyl-12-methylidene-1,7-dioxacyclooctadec-15-ene-2,6-dione?
The canonical SMILES for (10S,14S,15E,18S)-14-hydroxy-18-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,4,10-trimethyl-12-methylidene-1,7-dioxacyclooctadec-15-ene-2,6-dione is C=C1C[C@H](C)CCOC(=O)CC(C)C(C)C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]2CC(C)=CCO2)C/C=C/[C@@H](O)C1.
What is the InChIKey of (10S,14S,15E,18S)-14-hydroxy-18-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,4,10-trimethyl-12-methylidene-1,7-dioxacyclooctadec-15-ene-2,6-dione?
The InChIKey is XAVUMDNFZIFTDL-KFVJFZTFSA-N. The full InChI is InChI=1S/C29H44O7/c1-19-12-14-35-28(32)18-22(4)23(5)29(33)36-27(8-6-7-24(30)16-21(3)15-19)26(31)10-9-25-17-20(2)11-13-34-25/h6-7,9-11,19,22-27,30-31H,3,8,12-18H2,1-2,4-5H3/b7-6+,10-9+/t19-,22?,23?,24-,25-,26+,27+/m1/s1.
What are the key properties of (10S,14S,15E,18S)-14-hydroxy-18-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,4,10-trimethyl-12-methylidene-1,7-dioxacyclooctadec-15-ene-2,6-dione?
(10S,14S,15E,18S)-14-hydroxy-18-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,4,10-trimethyl-12-methylidene-1,7-dioxacyclooctadec-15-ene-2,6-dione has a molecular weight of 504.66 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,14S,15E,18S)-14-hydroxy-18-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,4,10-trimethyl-12-methylidene-1,7-dioxacyclooctadec-15-ene-2,6-dione is sourced from PubChem (CID 89205074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).