[(2S,3R,4R,5S)-2-[(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-15-yl]-5-ethyl-4-hydroxy-6-methylheptan-3-yl] sulfate

C29H49O9S- — CID 45479359

IUPAC[(2S,3R,4R,5S)-2-[(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-15-yl]-5-ethyl-4-hydroxy-6-methylheptan-3-yl] sulfate
SMILESCC[C@@H](C(C)C)[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H50O9S/c1-7-17(15(2)3)25(32)26(38-39(34,35)36)16(4)19-8-9-20-18-14-37-27(33)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-32H,7-14H2,1-6H3,(H,34,35,36)/p-1/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25+,26+,28+,29+/m0/s1
InChIKeyCIZSJGKCVNJXTC-NNPZUXBVSA-M
MW573.77 g/mol
LogP3.26
Rot. Bonds8

About [(2S,3R,4R,5S)-2-[(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-15-yl]-5-ethyl-4-hydroxy-6-methylheptan-3-yl] sulfate

[(2S,3R,4R,5S)-2-[(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-15-yl]-5-ethyl-4-hydroxy-6-methylheptan-3-yl] sulfate (PubChem CID 45479359) has the molecular formula C29H49O9S- and a molecular weight of 573.77 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-2-[(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-15-yl]-5-ethyl-4-hydroxy-6-methylheptan-3-yl] sulfate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-2-[(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-15-yl]-5-ethyl-4-hydroxy-6-methylheptan-3-yl] sulfate
PubChem CID45479359
Molecular FormulaC29H49O9S-
Molecular Weight573.77 g/mol
Exact Mass573.31
IUPAC Name[(2S,3R,4R,5S)-2-[(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-15-yl]-5-ethyl-4-hydroxy-6-methylheptan-3-yl] sulfate
SMILESCC[C@@H](C(C)C)[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H50O9S/c1-7-17(15(2)3)25(32)26(38-39(34,35)36)16(4)19-8-9-20-18-14-37-27(33)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-32H,7-14H2,1-6H3,(H,34,35,36)/p-1/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25+,26+,28+,29+/m0/s1
InChIKeyCIZSJGKCVNJXTC-NNPZUXBVSA-M
XLogP3.26
TPSA153.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.77
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5S)-2-[(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-15-yl]-5-ethyl-4-hydroxy-6-methylheptan-3-yl] sulfate with MolForge

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Related Compounds

(1S,2R,4S,5R,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 10255205
(1S,2R,4S,5R,7R,11S,12S,15R,16S)-15-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 10323491
(2R,4R,5S,7S,15R,16S)-15-[(3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 20835641
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4R)-3,4-dihydroxy-5-methylhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 18635280
(2R,4R,5S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-methylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 135016205
(1S,2R,4R,5S,7R,11S,12R,15S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 125181623
(1R,2R,4R,5S,7R,11S,12R,15S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 125181621
(1S,2R,4R,5S,7S,11S,12S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 57404554
(1R,2R,4R,5S,7R,11R,12S,15R,16R)-15-[(2S,3R,4S,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 53393717
(1R,2R,4S,5R,7S,11R,12S,15S,16S)-15-[(2R,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 98078312
(1S,2R,4S,5R,7S,11S,12S,15R,16S)-4,5-dihydroxy-15-[(2S,3R,5S)-3-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 15864007
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2S,3R,4R,5S)-7,7,7-trideuterio-3,4-dihydroxy-6-methyl-5-(trideuteriomethyl)heptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 11329247

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-2-[(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-15-yl]-5-ethyl-4-hydroxy-6-methylheptan-3-yl] sulfate?
The IUPAC name of [(2S,3R,4R,5S)-2-[(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-15-yl]-5-ethyl-4-hydroxy-6-methylheptan-3-yl] sulfate (CID 45479359) is [(2S,3R,4R,5S)-2-[(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-15-yl]-5-ethyl-4-hydroxy-6-methylheptan-3-yl] sulfate.
What is the SMILES notation for [(2S,3R,4R,5S)-2-[(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-15-yl]-5-ethyl-4-hydroxy-6-methylheptan-3-yl] sulfate?
The canonical SMILES for [(2S,3R,4R,5S)-2-[(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-15-yl]-5-ethyl-4-hydroxy-6-methylheptan-3-yl] sulfate is CC[C@@H](C(C)C)[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(2S,3R,4R,5S)-2-[(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-15-yl]-5-ethyl-4-hydroxy-6-methylheptan-3-yl] sulfate?
The InChIKey is CIZSJGKCVNJXTC-NNPZUXBVSA-M. The full InChI is InChI=1S/C29H50O9S/c1-7-17(15(2)3)25(32)26(38-39(34,35)36)16(4)19-8-9-20-18-14-37-27(33)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-32H,7-14H2,1-6H3,(H,34,35,36)/p-1/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25+,26+,28+,29+/m0/s1.
What are the key properties of [(2S,3R,4R,5S)-2-[(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-15-yl]-5-ethyl-4-hydroxy-6-methylheptan-3-yl] sulfate?
[(2S,3R,4R,5S)-2-[(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-15-yl]-5-ethyl-4-hydroxy-6-methylheptan-3-yl] sulfate has a molecular weight of 573.77 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-2-[(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-15-yl]-5-ethyl-4-hydroxy-6-methylheptan-3-yl] sulfate is sourced from PubChem (CID 45479359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).