(1S,2S,4S,5R,6R,7S,8R,11S)-5-bromo-6,7,8-trihydroxy-1-methyl-6-propan-2-yl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one

C20H27BrO6 — CID 15978345

IUPAC(1S,2S,4S,5R,6R,7S,8R,11S)-5-bromo-6,7,8-trihydroxy-1-methyl-6-propan-2-yl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one
SMILESCC(C)[C@]1(O)[C@H](Br)[C@H]2O[C@@]23[C@@]2(C)CCC4=C(COC4=O)[C@@H]2CC[C@@]3(O)[C@@H]1O
InChIInChI=1S/C20H27BrO6/c1-9(2)19(25)13(21)14-20(27-14)17(3)6-4-10-11(8-26-15(10)22)12(17)5-7-18(20,24)16(19)23/h9,12-14,16,23-25H,4-8H2,1-3H3/t12-,13+,14+,16-,17-,18+,19-,20+/m0/s1
InChIKeyIOJRCLJILDTZGF-SNCNFJPMSA-N
MW443.33 g/mol
LogP1.44
Rot. Bonds1

About (1S,2S,4S,5R,6R,7S,8R,11S)-5-bromo-6,7,8-trihydroxy-1-methyl-6-propan-2-yl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one

(1S,2S,4S,5R,6R,7S,8R,11S)-5-bromo-6,7,8-trihydroxy-1-methyl-6-propan-2-yl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one (PubChem CID 15978345) has the molecular formula C20H27BrO6 and a molecular weight of 443.33 g/mol. Its IUPAC name is (1S,2S,4S,5R,6R,7S,8R,11S)-5-bromo-6,7,8-trihydroxy-1-methyl-6-propan-2-yl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one.

Molecular Properties

Compound Name(1S,2S,4S,5R,6R,7S,8R,11S)-5-bromo-6,7,8-trihydroxy-1-methyl-6-propan-2-yl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one
PubChem CID15978345
Molecular FormulaC20H27BrO6
Molecular Weight443.33 g/mol
Exact Mass442.10
IUPAC Name(1S,2S,4S,5R,6R,7S,8R,11S)-5-bromo-6,7,8-trihydroxy-1-methyl-6-propan-2-yl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one
SMILESCC(C)[C@]1(O)[C@H](Br)[C@H]2O[C@@]23[C@@]2(C)CCC4=C(COC4=O)[C@@H]2CC[C@@]3(O)[C@@H]1O
InChIInChI=1S/C20H27BrO6/c1-9(2)19(25)13(21)14-20(27-14)17(3)6-4-10-11(8-26-15(10)22)12(17)5-7-18(20,24)16(19)23/h9,12-14,16,23-25H,4-8H2,1-3H3/t12-,13+,14+,16-,17-,18+,19-,20+/m0/s1
InChIKeyIOJRCLJILDTZGF-SNCNFJPMSA-N
XLogP1.44
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5R,6R,7S,8R,11S)-5-bromo-6,7,8-trihydroxy-1-methyl-6-propan-2-yl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one with MolForge

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Related Compounds

(1S,2R,5S,7R,8S,9R,12S)-8,9-dihydroxy-1,2-dimethyl-7-propan-2-yl-3,6,15-trioxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-13(17)-en-16-one
CID 144758203
(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,5S,7S,9S,11S)-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)-ene-8,17-dione
CID 51340235
(1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-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 89249934
(4S,5S)-5-[(1S,2S,4S,5R,6S,7R)-5,6-dihydroxy-5-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]-4-ethyl-5-methyl-3,4,6,7-tetrahydro-2-benzofuran-1-one
CID 88930292
8-methoxy-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 121297650
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,6R,7S,8R,11S)-5-bromo-6,7,8-trihydroxy-1-methyl-6-propan-2-yl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one?
The IUPAC name of (1S,2S,4S,5R,6R,7S,8R,11S)-5-bromo-6,7,8-trihydroxy-1-methyl-6-propan-2-yl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one (CID 15978345) is (1S,2S,4S,5R,6R,7S,8R,11S)-5-bromo-6,7,8-trihydroxy-1-methyl-6-propan-2-yl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one.
What is the SMILES notation for (1S,2S,4S,5R,6R,7S,8R,11S)-5-bromo-6,7,8-trihydroxy-1-methyl-6-propan-2-yl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one?
The canonical SMILES for (1S,2S,4S,5R,6R,7S,8R,11S)-5-bromo-6,7,8-trihydroxy-1-methyl-6-propan-2-yl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one is CC(C)[C@]1(O)[C@H](Br)[C@H]2O[C@@]23[C@@]2(C)CCC4=C(COC4=O)[C@@H]2CC[C@@]3(O)[C@@H]1O.
What is the InChIKey of (1S,2S,4S,5R,6R,7S,8R,11S)-5-bromo-6,7,8-trihydroxy-1-methyl-6-propan-2-yl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one?
The InChIKey is IOJRCLJILDTZGF-SNCNFJPMSA-N. The full InChI is InChI=1S/C20H27BrO6/c1-9(2)19(25)13(21)14-20(27-14)17(3)6-4-10-11(8-26-15(10)22)12(17)5-7-18(20,24)16(19)23/h9,12-14,16,23-25H,4-8H2,1-3H3/t12-,13+,14+,16-,17-,18+,19-,20+/m0/s1.
What are the key properties of (1S,2S,4S,5R,6R,7S,8R,11S)-5-bromo-6,7,8-trihydroxy-1-methyl-6-propan-2-yl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one?
(1S,2S,4S,5R,6R,7S,8R,11S)-5-bromo-6,7,8-trihydroxy-1-methyl-6-propan-2-yl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one has a molecular weight of 443.33 g/mol, XLogP of 1.44, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,6R,7S,8R,11S)-5-bromo-6,7,8-trihydroxy-1-methyl-6-propan-2-yl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one is sourced from PubChem (CID 15978345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).