(1R,3S,11S,12S,14R,15R,16R,17S,18S)-15-chloro-17,18-dihydroxy-16-(2-hydroxypropan-2-yl)-11-methyl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one

C20H25ClO7 — CID 24944378

IUPAC(1R,3S,11S,12S,14R,15R,16R,17S,18S)-15-chloro-17,18-dihydroxy-16-(2-hydroxypropan-2-yl)-11-methyl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one
SMILESCC(C)(O)[C@@]12O[C@@H]3C[C@H]4C5=C(CC[C@]4(C)[C@@]4(O[C@H]4[C@H]1Cl)[C@]3(O)[C@@H]2O)C(=O)OC5
InChIInChI=1S/C20H25ClO7/c1-16(2,24)19-12(21)13-20(28-13)17(3)5-4-8-9(7-26-14(8)22)10(17)6-11(27-19)18(20,25)15(19)23/h10-13,15,23-25H,4-7H2,1-3H3/t10-,11+,12+,13-,15-,17-,18+,19+,20+/m0/s1
InChIKeyIWPJPSQCJOJYLU-COKWJLGQSA-N
MW412.87 g/mol
LogP0.42
Rot. Bonds1

About (1R,3S,11S,12S,14R,15R,16R,17S,18S)-15-chloro-17,18-dihydroxy-16-(2-hydroxypropan-2-yl)-11-methyl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one

(1R,3S,11S,12S,14R,15R,16R,17S,18S)-15-chloro-17,18-dihydroxy-16-(2-hydroxypropan-2-yl)-11-methyl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one (PubChem CID 24944378) has the molecular formula C20H25ClO7 and a molecular weight of 412.87 g/mol. Its IUPAC name is (1R,3S,11S,12S,14R,15R,16R,17S,18S)-15-chloro-17,18-dihydroxy-16-(2-hydroxypropan-2-yl)-11-methyl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one.

Molecular Properties

Compound Name(1R,3S,11S,12S,14R,15R,16R,17S,18S)-15-chloro-17,18-dihydroxy-16-(2-hydroxypropan-2-yl)-11-methyl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one
PubChem CID24944378
Molecular FormulaC20H25ClO7
Molecular Weight412.87 g/mol
Exact Mass412.13
IUPAC Name(1R,3S,11S,12S,14R,15R,16R,17S,18S)-15-chloro-17,18-dihydroxy-16-(2-hydroxypropan-2-yl)-11-methyl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one
SMILESCC(C)(O)[C@@]12O[C@@H]3C[C@H]4C5=C(CC[C@]4(C)[C@@]4(O[C@H]4[C@H]1Cl)[C@]3(O)[C@@H]2O)C(=O)OC5
InChIInChI=1S/C20H25ClO7/c1-16(2,24)19-12(21)13-20(28-13)17(3)5-4-8-9(7-26-14(8)22)10(17)6-11(27-19)18(20,25)15(19)23/h10-13,15,23-25H,4-7H2,1-3H3/t10-,11+,12+,13-,15-,17-,18+,19+,20+/m0/s1
InChIKeyIWPJPSQCJOJYLU-COKWJLGQSA-N
XLogP0.42
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,3S,11S,12S,14R,15R,16R,17S,18S)-15-chloro-17,18-dihydroxy-16-(2-hydroxypropan-2-yl)-11-methyl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,11S,12S,14R,15R,16R,17S,18S)-15-chloro-17,18-dihydroxy-16-(2-hydroxypropan-2-yl)-11-methyl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one?
The IUPAC name of (1R,3S,11S,12S,14R,15R,16R,17S,18S)-15-chloro-17,18-dihydroxy-16-(2-hydroxypropan-2-yl)-11-methyl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one (CID 24944378) is (1R,3S,11S,12S,14R,15R,16R,17S,18S)-15-chloro-17,18-dihydroxy-16-(2-hydroxypropan-2-yl)-11-methyl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one.
What is the SMILES notation for (1R,3S,11S,12S,14R,15R,16R,17S,18S)-15-chloro-17,18-dihydroxy-16-(2-hydroxypropan-2-yl)-11-methyl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one?
The canonical SMILES for (1R,3S,11S,12S,14R,15R,16R,17S,18S)-15-chloro-17,18-dihydroxy-16-(2-hydroxypropan-2-yl)-11-methyl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one is CC(C)(O)[C@@]12O[C@@H]3C[C@H]4C5=C(CC[C@]4(C)[C@@]4(O[C@H]4[C@H]1Cl)[C@]3(O)[C@@H]2O)C(=O)OC5.
What is the InChIKey of (1R,3S,11S,12S,14R,15R,16R,17S,18S)-15-chloro-17,18-dihydroxy-16-(2-hydroxypropan-2-yl)-11-methyl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one?
The InChIKey is IWPJPSQCJOJYLU-COKWJLGQSA-N. The full InChI is InChI=1S/C20H25ClO7/c1-16(2,24)19-12(21)13-20(28-13)17(3)5-4-8-9(7-26-14(8)22)10(17)6-11(27-19)18(20,25)15(19)23/h10-13,15,23-25H,4-7H2,1-3H3/t10-,11+,12+,13-,15-,17-,18+,19+,20+/m0/s1.
What are the key properties of (1R,3S,11S,12S,14R,15R,16R,17S,18S)-15-chloro-17,18-dihydroxy-16-(2-hydroxypropan-2-yl)-11-methyl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one?
(1R,3S,11S,12S,14R,15R,16R,17S,18S)-15-chloro-17,18-dihydroxy-16-(2-hydroxypropan-2-yl)-11-methyl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one has a molecular weight of 412.87 g/mol, XLogP of 0.42, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,11S,12S,14R,15R,16R,17S,18S)-15-chloro-17,18-dihydroxy-16-(2-hydroxypropan-2-yl)-11-methyl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one is sourced from PubChem (CID 24944378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).