[(1S,3R,7S,8R,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxo-7-(sulfooxymethyl)-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate

C32H50O8S — CID 163067330

IUPAC[(1S,3R,7S,8R,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxo-7-(sulfooxymethyl)-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate
SMILESCC(=O)OC[C@@]1(COS(=O)(=O)O)C(=O)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CC(=O)CC(C)C)CC[C@@]2(C)[C@H]4CC[C@@H]13
InChIInChI=1S/C32H50O8S/c1-20(2)15-23(34)16-21(3)24-9-11-29(6)25-7-8-26-30(18-39-22(4)33,19-40-41(36,37)38)27(35)10-12-31(26)17-32(25,31)14-13-28(24,29)5/h20-21,24-26H,7-19H2,1-6H3,(H,36,37,38)/t21-,24-,25-,26+,28-,29+,30+,31-,32+/m1/s1
InChIKeyRGBNWLMKBHYXRX-WJMBBQAPSA-N
MW594.81 g/mol
LogP5.98
Rot. Bonds10

About [(1S,3R,7S,8R,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxo-7-(sulfooxymethyl)-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate

[(1S,3R,7S,8R,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxo-7-(sulfooxymethyl)-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate (PubChem CID 163067330) has the molecular formula C32H50O8S and a molecular weight of 594.81 g/mol. Its IUPAC name is [(1S,3R,7S,8R,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxo-7-(sulfooxymethyl)-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate.

Molecular Properties

Compound Name[(1S,3R,7S,8R,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxo-7-(sulfooxymethyl)-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate
PubChem CID163067330
Molecular FormulaC32H50O8S
Molecular Weight594.81 g/mol
Exact Mass594.32
IUPAC Name[(1S,3R,7S,8R,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxo-7-(sulfooxymethyl)-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate
SMILESCC(=O)OC[C@@]1(COS(=O)(=O)O)C(=O)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CC(=O)CC(C)C)CC[C@@]2(C)[C@H]4CC[C@@H]13
InChIInChI=1S/C32H50O8S/c1-20(2)15-23(34)16-21(3)24-9-11-29(6)25-7-8-26-30(18-39-22(4)33,19-40-41(36,37)38)27(35)10-12-31(26)17-32(25,31)14-13-28(24,29)5/h20-21,24-26H,7-19H2,1-6H3,(H,36,37,38)/t21-,24-,25-,26+,28-,29+,30+,31-,32+/m1/s1
InChIKeyRGBNWLMKBHYXRX-WJMBBQAPSA-N
XLogP5.98
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.81
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,3R,7S,8R,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxo-7-(sulfooxymethyl)-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate with MolForge

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Related Compounds

[(1S,3R,7S,8R,11R,12S,15R)-7-(hydroxymethyl)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl hydrogen sulfate
CID 163187511
[(1S,3R,7S,8R,12S,15R,16R)-7-(hydroxymethyl)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl hydrogen sulfate
CID 11962113
[(1S,3R,7S,8R,11S,12S,15R,16R)-7-(hydroxymethyl)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl sulfate
CID 11620952
[(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
(1S,3R,12S,15R,16R)-15-[(2R)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 44511353
(1S,3R,8R,11S,12S,15R,16S)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 163000437
[(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
methyl 2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoate
CID 162998984
15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 73024218
(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,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162955413
(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 101306798

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8R,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxo-7-(sulfooxymethyl)-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate?
The IUPAC name of [(1S,3R,7S,8R,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxo-7-(sulfooxymethyl)-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate (CID 163067330) is [(1S,3R,7S,8R,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxo-7-(sulfooxymethyl)-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate.
What is the SMILES notation for [(1S,3R,7S,8R,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxo-7-(sulfooxymethyl)-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate?
The canonical SMILES for [(1S,3R,7S,8R,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxo-7-(sulfooxymethyl)-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate is CC(=O)OC[C@@]1(COS(=O)(=O)O)C(=O)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CC(=O)CC(C)C)CC[C@@]2(C)[C@H]4CC[C@@H]13.
What is the InChIKey of [(1S,3R,7S,8R,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxo-7-(sulfooxymethyl)-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate?
The InChIKey is RGBNWLMKBHYXRX-WJMBBQAPSA-N. The full InChI is InChI=1S/C32H50O8S/c1-20(2)15-23(34)16-21(3)24-9-11-29(6)25-7-8-26-30(18-39-22(4)33,19-40-41(36,37)38)27(35)10-12-31(26)17-32(25,31)14-13-28(24,29)5/h20-21,24-26H,7-19H2,1-6H3,(H,36,37,38)/t21-,24-,25-,26+,28-,29+,30+,31-,32+/m1/s1.
What are the key properties of [(1S,3R,7S,8R,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxo-7-(sulfooxymethyl)-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate?
[(1S,3R,7S,8R,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxo-7-(sulfooxymethyl)-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate has a molecular weight of 594.81 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8R,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxo-7-(sulfooxymethyl)-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate is sourced from PubChem (CID 163067330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).