(1S,2R,4R,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-10,15-dimethyl-5-propan-2-yl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione

C19H22O7 — CID 54581281

IUPAC(1S,2R,4R,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-10,15-dimethyl-5-propan-2-yl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
SMILESCC(C)C1OC(=O)C=C2[C@]3(C)[C@H]4[C@H](OC(=O)[C@@]4(C)[C@@H](O)[C@H]4O[C@H]43)[C@H]3O[C@]213
InChIInChI=1S/C19H22O7/c1-6(2)13-19-7(5-8(20)23-13)17(3)11-9(15(19)26-19)25-16(22)18(11,4)12(21)10-14(17)24-10/h5-6,9-15,21H,1-4H3/t9-,10+,11+,12-,13?,14+,15+,17+,18+,19+/m0/s1
InChIKeyJGSUCIMBMLTPHC-VEYUNVFKSA-N
MW362.38 g/mol
LogP0.34
Rot. Bonds1

About (1S,2R,4R,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-10,15-dimethyl-5-propan-2-yl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione

(1S,2R,4R,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-10,15-dimethyl-5-propan-2-yl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione (PubChem CID 54581281) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is (1S,2R,4R,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-10,15-dimethyl-5-propan-2-yl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione.

Molecular Properties

Compound Name(1S,2R,4R,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-10,15-dimethyl-5-propan-2-yl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
PubChem CID54581281
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name(1S,2R,4R,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-10,15-dimethyl-5-propan-2-yl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
SMILESCC(C)C1OC(=O)C=C2[C@]3(C)[C@H]4[C@H](OC(=O)[C@@]4(C)[C@@H](O)[C@H]4O[C@H]43)[C@H]3O[C@]213
InChIInChI=1S/C19H22O7/c1-6(2)13-19-7(5-8(20)23-13)17(3)11-9(15(19)26-19)25-16(22)18(11,4)12(21)10-14(17)24-10/h5-6,9-15,21H,1-4H3/t9-,10+,11+,12-,13?,14+,15+,17+,18+,19+/m0/s1
InChIKeyJGSUCIMBMLTPHC-VEYUNVFKSA-N
XLogP0.34
TPSA97.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,4R,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-10,15-dimethyl-5-propan-2-yl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-10,15-dimethyl-5-propan-2-yl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione?
The IUPAC name of (1S,2R,4R,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-10,15-dimethyl-5-propan-2-yl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione (CID 54581281) is (1S,2R,4R,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-10,15-dimethyl-5-propan-2-yl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione.
What is the SMILES notation for (1S,2R,4R,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-10,15-dimethyl-5-propan-2-yl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione?
The canonical SMILES for (1S,2R,4R,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-10,15-dimethyl-5-propan-2-yl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione is CC(C)C1OC(=O)C=C2[C@]3(C)[C@H]4[C@H](OC(=O)[C@@]4(C)[C@@H](O)[C@H]4O[C@H]43)[C@H]3O[C@]213.
What is the InChIKey of (1S,2R,4R,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-10,15-dimethyl-5-propan-2-yl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione?
The InChIKey is JGSUCIMBMLTPHC-VEYUNVFKSA-N. The full InChI is InChI=1S/C19H22O7/c1-6(2)13-19-7(5-8(20)23-13)17(3)11-9(15(19)26-19)25-16(22)18(11,4)12(21)10-14(17)24-10/h5-6,9-15,21H,1-4H3/t9-,10+,11+,12-,13?,14+,15+,17+,18+,19+/m0/s1.
What are the key properties of (1S,2R,4R,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-10,15-dimethyl-5-propan-2-yl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione?
(1S,2R,4R,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-10,15-dimethyl-5-propan-2-yl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione has a molecular weight of 362.38 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-10,15-dimethyl-5-propan-2-yl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione is sourced from PubChem (CID 54581281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).