[(1S,3R,6S,7R,11S,12S,15R,16R)-7-(hydroxymethyl)-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] sulfate

C30H49O6S- — CID 171119649

IUPAC[(1S,3R,6S,7R,11S,12S,15R,16R)-7-(hydroxymethyl)-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] sulfate
SMILESCC(C)=C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CCC4[C@@]5(CC[C@H](OS(=O)(=O)[O-])[C@@]4(C)CO)C[C@@]35CC[C@]12C
InChIInChI=1S/C30H50O6S/c1-19(2)15-21(32)16-20(3)22-9-11-28(6)24-8-7-23-26(4,18-31)25(36-37(33,34)35)10-12-29(23)17-30(24,29)14-13-27(22,28)5/h15,20-25,31-32H,7-14,16-18H2,1-6H3,(H,33,34,35)/p-1/t20-,21+,22-,23?,24+,25+,26+,27-,28+,29-,30+/m1/s1
InChIKeyBTQRGQYBCTZVTK-DNVZBWASSA-M
MW537.78 g/mol
LogP5.60
Rot. Bonds7

About [(1S,3R,6S,7R,11S,12S,15R,16R)-7-(hydroxymethyl)-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] sulfate

[(1S,3R,6S,7R,11S,12S,15R,16R)-7-(hydroxymethyl)-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] sulfate (PubChem CID 171119649) has the molecular formula C30H49O6S- and a molecular weight of 537.78 g/mol. Its IUPAC name is [(1S,3R,6S,7R,11S,12S,15R,16R)-7-(hydroxymethyl)-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] sulfate.

Molecular Properties

Compound Name[(1S,3R,6S,7R,11S,12S,15R,16R)-7-(hydroxymethyl)-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] sulfate
PubChem CID171119649
Molecular FormulaC30H49O6S-
Molecular Weight537.78 g/mol
Exact Mass537.33
IUPAC Name[(1S,3R,6S,7R,11S,12S,15R,16R)-7-(hydroxymethyl)-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] sulfate
SMILESCC(C)=C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CCC4[C@@]5(CC[C@H](OS(=O)(=O)[O-])[C@@]4(C)CO)C[C@@]35CC[C@]12C
InChIInChI=1S/C30H50O6S/c1-19(2)15-21(32)16-20(3)22-9-11-28(6)24-8-7-23-26(4,18-31)25(36-37(33,34)35)10-12-29(23)17-30(24,29)14-13-27(22,28)5/h15,20-25,31-32H,7-14,16-18H2,1-6H3,(H,33,34,35)/p-1/t20-,21+,22-,23?,24+,25+,26+,27-,28+,29-,30+/m1/s1
InChIKeyBTQRGQYBCTZVTK-DNVZBWASSA-M
XLogP5.60
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.78
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,3R,6S,7R,11S,12S,15R,16R)-7-(hydroxymethyl)-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] sulfate with MolForge

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Related Compounds

[(1S,3R,6S,7R,8S,11S,12S,15R,16R)-15-(4-hydroxy-6-methylheptan-2-yl)-7,12,16-trimethyl-7-(sulfooxymethyl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hydrogen sulfate
CID 22832954
(1S,3R,6S,7R,8R,11S,12S,15R,16R)-7-(hydroxymethyl)-15-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 101011238
(E,6R)-4-hydroxy-2-methyl-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
CID 45271778
[(1S,3R,6S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hydrogen sulfate
CID 10602055
(4R)-4-[(3R,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 59223482
(4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 59223563
(4R)-4-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 25126356
15-(4-ethyl-6-methyl-5-methylideneheptan-2-yl)-6-methoxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane
CID 162854016
[(1S,3R,8R,12S,15R)-7,7,12,16-tetramethyl-15-[(2R)-6,6,6-trifluoro-5-oxohexan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 71056812
[(1R,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 22211597
(3R)-3-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butanoic acid
CID 70959581
(6R)-2-methyl-6-[(1S,6S,8S,11S,12S,15R,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one
CID 70958500

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,7R,11S,12S,15R,16R)-7-(hydroxymethyl)-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] sulfate?
The IUPAC name of [(1S,3R,6S,7R,11S,12S,15R,16R)-7-(hydroxymethyl)-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] sulfate (CID 171119649) is [(1S,3R,6S,7R,11S,12S,15R,16R)-7-(hydroxymethyl)-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] sulfate.
What is the SMILES notation for [(1S,3R,6S,7R,11S,12S,15R,16R)-7-(hydroxymethyl)-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] sulfate?
The canonical SMILES for [(1S,3R,6S,7R,11S,12S,15R,16R)-7-(hydroxymethyl)-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] sulfate is CC(C)=C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CCC4[C@@]5(CC[C@H](OS(=O)(=O)[O-])[C@@]4(C)CO)C[C@@]35CC[C@]12C.
What is the InChIKey of [(1S,3R,6S,7R,11S,12S,15R,16R)-7-(hydroxymethyl)-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] sulfate?
The InChIKey is BTQRGQYBCTZVTK-DNVZBWASSA-M. The full InChI is InChI=1S/C30H50O6S/c1-19(2)15-21(32)16-20(3)22-9-11-28(6)24-8-7-23-26(4,18-31)25(36-37(33,34)35)10-12-29(23)17-30(24,29)14-13-27(22,28)5/h15,20-25,31-32H,7-14,16-18H2,1-6H3,(H,33,34,35)/p-1/t20-,21+,22-,23?,24+,25+,26+,27-,28+,29-,30+/m1/s1.
What are the key properties of [(1S,3R,6S,7R,11S,12S,15R,16R)-7-(hydroxymethyl)-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] sulfate?
[(1S,3R,6S,7R,11S,12S,15R,16R)-7-(hydroxymethyl)-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] sulfate has a molecular weight of 537.78 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6S,7R,11S,12S,15R,16R)-7-(hydroxymethyl)-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] sulfate is sourced from PubChem (CID 171119649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).