(2S,3R,6R)-6-bromo-2-[(3R)-3-[(1S,3R,6S,8S,11R,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol

C30H52Br2O6 — CID 162979587

IUPAC(2S,3R,6R)-6-bromo-2-[(3R)-3-[(1S,3R,6S,8S,11R,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol
SMILESCC1(C)O[C@@H](CC[C@@](C)(O)[C@@H]2CC[C@H]3O[C@@]4(C)CC[C@@H](Br)C(C)(C)O[C@@H]4CC[C@]3(C)O2)[C@](C)(O)CC[C@H]1Br
InChIInChI=1S/C30H52Br2O6/c1-25(2)19(31)11-15-27(5,33)22(35-25)13-16-28(6,34)21-9-10-23-30(8,37-21)18-14-24-29(7,38-23)17-12-20(32)26(3,4)36-24/h19-24,33-34H,9-18H2,1-8H3/t19-,20-,21+,22+,23-,24-,27-,28-,29+,30+/m1/s1
InChIKeyHQWJZHVIHPJUEI-RAYQHHASSA-N
MW668.55 g/mol
LogP6.59
Rot. Bonds4

About (2S,3R,6R)-6-bromo-2-[(3R)-3-[(1S,3R,6S,8S,11R,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol

(2S,3R,6R)-6-bromo-2-[(3R)-3-[(1S,3R,6S,8S,11R,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol (PubChem CID 162979587) has the molecular formula C30H52Br2O6 and a molecular weight of 668.55 g/mol. Its IUPAC name is (2S,3R,6R)-6-bromo-2-[(3R)-3-[(1S,3R,6S,8S,11R,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol.

Molecular Properties

Compound Name(2S,3R,6R)-6-bromo-2-[(3R)-3-[(1S,3R,6S,8S,11R,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol
PubChem CID162979587
Molecular FormulaC30H52Br2O6
Molecular Weight668.55 g/mol
Exact Mass666.21
IUPAC Name(2S,3R,6R)-6-bromo-2-[(3R)-3-[(1S,3R,6S,8S,11R,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol
SMILESCC1(C)O[C@@H](CC[C@@](C)(O)[C@@H]2CC[C@H]3O[C@@]4(C)CC[C@@H](Br)C(C)(C)O[C@@H]4CC[C@]3(C)O2)[C@](C)(O)CC[C@H]1Br
InChIInChI=1S/C30H52Br2O6/c1-25(2)19(31)11-15-27(5,33)22(35-25)13-16-28(6,34)21-9-10-23-30(8,37-21)18-14-24-29(7,38-23)17-12-20(32)26(3,4)36-24/h19-24,33-34H,9-18H2,1-8H3/t19-,20-,21+,22+,23-,24-,27-,28-,29+,30+/m1/s1
InChIKeyHQWJZHVIHPJUEI-RAYQHHASSA-N
XLogP6.59
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.55
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,6R)-6-bromo-2-[(3R)-3-[(1S,3R,6S,8S,11R,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol with MolForge

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Related Compounds

(2S,3R,6R)-6-bromo-2-[(3R)-3-[(1R,3S,6R,8R,11S,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol
CID 163190238
4-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(1R,3S,6R,8R,11S,14R)-1,8,13,13,14-pentamethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]butan-2-ol
CID 177441593
(E,6R)-6-[(2S,5S)-5-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol
CID 46703589
[(3S,6R)-6-[(2S,5R)-5-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-5-methyloxolan-2-yl]-2,6-dihydroxy-2-methylheptan-3-yl] acetate
CID 101430053
(1R,4S)-4-[(2S,4aR,6R,8aS)-2-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol
CID 162921461
(E)-8-(3,3-dimethyloxiran-2-yl)-2-[5-[(2S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol
CID 122203829
6-[5-[5-(7-bromo-2,4a,6,6,9a-pentamethyl-4,7,8,9-tetrahydro-3H-pyrano[3,2-b]oxepin-2-yl)oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol
CID 163113866
(2S)-2-[(2R,5S)-5-[(2R,5S)-5-[(2R,5S)-5-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol
CID 42599666
(1S)-4-[(1R,3R,6R,8S,11S,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol
CID 10077070
(2S)-2-[(2R,5S)-5-[(2R,5S)-5-[(2R,5S)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol
CID 163001933
(2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[(2S,5S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol
CID 162955825
(4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-4,7-dihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one
CID 53377320

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R)-6-bromo-2-[(3R)-3-[(1S,3R,6S,8S,11R,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol?
The IUPAC name of (2S,3R,6R)-6-bromo-2-[(3R)-3-[(1S,3R,6S,8S,11R,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol (CID 162979587) is (2S,3R,6R)-6-bromo-2-[(3R)-3-[(1S,3R,6S,8S,11R,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol.
What is the SMILES notation for (2S,3R,6R)-6-bromo-2-[(3R)-3-[(1S,3R,6S,8S,11R,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol?
The canonical SMILES for (2S,3R,6R)-6-bromo-2-[(3R)-3-[(1S,3R,6S,8S,11R,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol is CC1(C)O[C@@H](CC[C@@](C)(O)[C@@H]2CC[C@H]3O[C@@]4(C)CC[C@@H](Br)C(C)(C)O[C@@H]4CC[C@]3(C)O2)[C@](C)(O)CC[C@H]1Br.
What is the InChIKey of (2S,3R,6R)-6-bromo-2-[(3R)-3-[(1S,3R,6S,8S,11R,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol?
The InChIKey is HQWJZHVIHPJUEI-RAYQHHASSA-N. The full InChI is InChI=1S/C30H52Br2O6/c1-25(2)19(31)11-15-27(5,33)22(35-25)13-16-28(6,34)21-9-10-23-30(8,37-21)18-14-24-29(7,38-23)17-12-20(32)26(3,4)36-24/h19-24,33-34H,9-18H2,1-8H3/t19-,20-,21+,22+,23-,24-,27-,28-,29+,30+/m1/s1.
What are the key properties of (2S,3R,6R)-6-bromo-2-[(3R)-3-[(1S,3R,6S,8S,11R,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol?
(2S,3R,6R)-6-bromo-2-[(3R)-3-[(1S,3R,6S,8S,11R,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol has a molecular weight of 668.55 g/mol, XLogP of 6.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6R)-6-bromo-2-[(3R)-3-[(1S,3R,6S,8S,11R,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol is sourced from PubChem (CID 162979587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).