(1R,3S,9S,11S,12S,14R,15R,16S,17S,18S)-15-chloro-9,17,18-trihydroxy-11-methyl-16-propan-2-yl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one

C20H25ClO7 — CID 24944429

IUPAC(1R,3S,9S,11S,12S,14R,15R,16S,17S,18S)-15-chloro-9,17,18-trihydroxy-11-methyl-16-propan-2-yl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one
SMILESCC(C)[C@@]12O[C@@H]3C[C@H]4C5=C(C(=O)OC5)[C@@H](O)C[C@]4(C)[C@@]4(O[C@H]4[C@H]1Cl)[C@]3(O)[C@@H]2O
InChIInChI=1S/C20H25ClO7/c1-7(2)18-13(21)14-20(28-14)17(3)5-10(22)12-8(6-26-15(12)23)9(17)4-11(27-18)19(20,25)16(18)24/h7,9-11,13-14,16,22,24-25H,4-6H2,1-3H3/t9-,10-,11+,13+,14-,16+,17-,18+,19+,20+/m0/s1
InChIKeyUILXTGWHGZXHRM-YHWQBJCASA-N
MW412.87 g/mol
LogP0.27
Rot. Bonds1

About (1R,3S,9S,11S,12S,14R,15R,16S,17S,18S)-15-chloro-9,17,18-trihydroxy-11-methyl-16-propan-2-yl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one

(1R,3S,9S,11S,12S,14R,15R,16S,17S,18S)-15-chloro-9,17,18-trihydroxy-11-methyl-16-propan-2-yl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one (PubChem CID 24944429) has the molecular formula C20H25ClO7 and a molecular weight of 412.87 g/mol. Its IUPAC name is (1R,3S,9S,11S,12S,14R,15R,16S,17S,18S)-15-chloro-9,17,18-trihydroxy-11-methyl-16-propan-2-yl-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,9S,11S,12S,14R,15R,16S,17S,18S)-15-chloro-9,17,18-trihydroxy-11-methyl-16-propan-2-yl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one
PubChem CID24944429
Molecular FormulaC20H25ClO7
Molecular Weight412.87 g/mol
Exact Mass412.13
IUPAC Name(1R,3S,9S,11S,12S,14R,15R,16S,17S,18S)-15-chloro-9,17,18-trihydroxy-11-methyl-16-propan-2-yl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one
SMILESCC(C)[C@@]12O[C@@H]3C[C@H]4C5=C(C(=O)OC5)[C@@H](O)C[C@]4(C)[C@@]4(O[C@H]4[C@H]1Cl)[C@]3(O)[C@@H]2O
InChIInChI=1S/C20H25ClO7/c1-7(2)18-13(21)14-20(28-14)17(3)5-10(22)12-8(6-26-15(12)23)9(17)4-11(27-18)19(20,25)16(18)24/h7,9-11,13-14,16,22,24-25H,4-6H2,1-3H3/t9-,10-,11+,13+,14-,16+,17-,18+,19+,20+/m0/s1
InChIKeyUILXTGWHGZXHRM-YHWQBJCASA-N
XLogP0.27
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 ≤ 50.27
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,9S,11S,12S,14R,15R,16S,17S,18S)-15-chloro-9,17,18-trihydroxy-11-methyl-16-propan-2-yl-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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Related Compounds

(1S,2S,4S,7R,8R,9S,11S,19S)-8,19-dihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 5322116
(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
(1R,2R,4R,5S,7R,8S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 176519917
8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 5589
(1S,2R,4S,5S,7S,8R,9S,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 162862726
(1S,2S,4S,5S,7R,9S,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 155936984
(1S,2S,4R,5R,6R,7R,8R,10S,12S)-5-chloro-6-hydroxy-7-methoxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one
CID 137472802
(1S,2S,4S,5S,7S,8S,9R,11S,13S)-8-hydroxy-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8-carbaldehyde
CID 149100334
(1S,2S,4S,5R,8R,11S)-5-hydroxy-1,6,6,7,8,17-hexamethyl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one
CID 166656080
(1S,2S,4S,5S,7R,9S,11S)-1,8-dimethyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 121297651
(1R,3R,5S,6S,8S,9S,17S)-2-hydroxy-9-methyl-3-propan-2-yl-4,7,14,19-tetraoxaheptacyclo[16.1.1.01,8.03,5.06,8.09,17.012,16]icos-12(16)-en-13-one
CID 129034488
(1S,2S,4R,5S,7S,8R,9S,11S,13S)-8-fluoro-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 24862939

Frequently Asked Questions

What is the IUPAC name of (1R,3S,9S,11S,12S,14R,15R,16S,17S,18S)-15-chloro-9,17,18-trihydroxy-11-methyl-16-propan-2-yl-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,9S,11S,12S,14R,15R,16S,17S,18S)-15-chloro-9,17,18-trihydroxy-11-methyl-16-propan-2-yl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one (CID 24944429) is (1R,3S,9S,11S,12S,14R,15R,16S,17S,18S)-15-chloro-9,17,18-trihydroxy-11-methyl-16-propan-2-yl-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,9S,11S,12S,14R,15R,16S,17S,18S)-15-chloro-9,17,18-trihydroxy-11-methyl-16-propan-2-yl-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,9S,11S,12S,14R,15R,16S,17S,18S)-15-chloro-9,17,18-trihydroxy-11-methyl-16-propan-2-yl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one is CC(C)[C@@]12O[C@@H]3C[C@H]4C5=C(C(=O)OC5)[C@@H](O)C[C@]4(C)[C@@]4(O[C@H]4[C@H]1Cl)[C@]3(O)[C@@H]2O.
What is the InChIKey of (1R,3S,9S,11S,12S,14R,15R,16S,17S,18S)-15-chloro-9,17,18-trihydroxy-11-methyl-16-propan-2-yl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one?
The InChIKey is UILXTGWHGZXHRM-YHWQBJCASA-N. The full InChI is InChI=1S/C20H25ClO7/c1-7(2)18-13(21)14-20(28-14)17(3)5-10(22)12-8(6-26-15(12)23)9(17)4-11(27-18)19(20,25)16(18)24/h7,9-11,13-14,16,22,24-25H,4-6H2,1-3H3/t9-,10-,11+,13+,14-,16+,17-,18+,19+,20+/m0/s1.
What are the key properties of (1R,3S,9S,11S,12S,14R,15R,16S,17S,18S)-15-chloro-9,17,18-trihydroxy-11-methyl-16-propan-2-yl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one?
(1R,3S,9S,11S,12S,14R,15R,16S,17S,18S)-15-chloro-9,17,18-trihydroxy-11-methyl-16-propan-2-yl-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 0.27, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,9S,11S,12S,14R,15R,16S,17S,18S)-15-chloro-9,17,18-trihydroxy-11-methyl-16-propan-2-yl-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 24944429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).