[(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

C30H48O5S — CID 10602055

IUPAC[(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
SMILESCC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CCC4C(C)(C)[C@@H](OS(=O)(=O)O)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)/t20-,22-,23?,24+,25+,27-,28+,29-,30+/m1/s1
InChIKeyPYDWQIQFFVIPKS-DLHNFVIESA-N
MW520.78 g/mol
LogP7.18
Rot. Bonds6

About [(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

[(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 (PubChem CID 10602055) has the molecular formula C30H48O5S and a molecular weight of 520.78 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10602055
Molecular FormulaC30H48O5S
Molecular Weight520.78 g/mol
Exact Mass520.32
IUPAC Name[(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
SMILESCC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CCC4C(C)(C)[C@@H](OS(=O)(=O)O)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)/t20-,22-,23?,24+,25+,27-,28+,29-,30+/m1/s1
InChIKeyPYDWQIQFFVIPKS-DLHNFVIESA-N
XLogP7.18
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.78
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

methyl (1S,3R,6S,7S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-6-sulfooxypentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
CID 10626503
(1S,3R,6S,7S,8S,11R,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 163021456
(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
[(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
[(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 14060399
(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
(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
[(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,12S,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 146156798
[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] formate
CID 101130233
[15-(5-ethyl-6-methylhept-6-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 14312800

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CCC4C(C)(C)[C@@H](OS(=O)(=O)O)CC[C@@]45C[C@@]35CC[C@]12C.
What is the InChIKey of [(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?
The InChIKey is PYDWQIQFFVIPKS-DLHNFVIESA-N. The full InChI is InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)/t20-,22-,23?,24+,25+,27-,28+,29-,30+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 520.78 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10602055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).