[(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

C30H48O7S — CID 11962113

IUPAC[(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
SMILESCC(C)CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3CC[C@H]4[C@](CO)(COS(=O)(=O)O)C(=O)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C30H48O7S/c1-19(2)14-21(32)15-20(3)22-8-10-27(5)23-6-7-24-28(17-31,18-37-38(34,35)36)25(33)9-11-29(24)16-30(23,29)13-12-26(22,27)4/h19-20,22-24,31H,6-18H2,1-5H3,(H,34,35,36)/t20-,22-,23?,24+,26-,27+,28+,29-,30+/m1/s1
InChIKeyCCRYNKGKKAVQTA-IPIIOSCYSA-N
MW552.77 g/mol
LogP5.41
Rot. Bonds9

About [(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

[(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 (PubChem CID 11962113) has the molecular formula C30H48O7S and a molecular weight of 552.77 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11962113
Molecular FormulaC30H48O7S
Molecular Weight552.77 g/mol
Exact Mass552.31
IUPAC Name[(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
SMILESCC(C)CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3CC[C@H]4[C@](CO)(COS(=O)(=O)O)C(=O)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C30H48O7S/c1-19(2)14-21(32)15-20(3)22-8-10-27(5)23-6-7-24-28(17-31,18-37-38(34,35)36)25(33)9-11-29(24)16-30(23,29)13-12-26(22,27)4/h19-20,22-24,31H,6-18H2,1-5H3,(H,34,35,36)/t20-,22-,23?,24+,26-,27+,28+,29-,30+/m1/s1
InChIKeyCCRYNKGKKAVQTA-IPIIOSCYSA-N
XLogP5.41
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.77
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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,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,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
[(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
(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
(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,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
(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,3S,8R,11S,12S,15R,16S)-15-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162891805
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3CC[C@H]4[C@](CO)(COS(=O)(=O)O)C(=O)CC[C@@]45C[C@@]35CC[C@]12C.
What is the InChIKey of [(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?
The InChIKey is CCRYNKGKKAVQTA-IPIIOSCYSA-N. The full InChI is InChI=1S/C30H48O7S/c1-19(2)14-21(32)15-20(3)22-8-10-27(5)23-6-7-24-28(17-31,18-37-38(34,35)36)25(33)9-11-29(24)16-30(23,29)13-12-26(22,27)4/h19-20,22-24,31H,6-18H2,1-5H3,(H,34,35,36)/t20-,22-,23?,24+,26-,27+,28+,29-,30+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 552.77 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11962113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).