[(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

C30H47O7S- — CID 11620952

IUPAC[(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
SMILESCC(C)CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[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)/p-1/t20-,22-,23+,24+,26-,27+,28+,29-,30+/m1/s1
InChIKeyCCRYNKGKKAVQTA-JNRXYXSHSA-M
MW551.77 g/mol
LogP5.07
Rot. Bonds9

About [(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

[(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 (PubChem CID 11620952) has the molecular formula C30H47O7S- and a molecular weight of 551.77 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11620952
Molecular FormulaC30H47O7S-
Molecular Weight551.77 g/mol
Exact Mass551.30
IUPAC Name[(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
SMILESCC(C)CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[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)/p-1/t20-,22-,23+,24+,26-,27+,28+,29-,30+/m1/s1
InChIKeyCCRYNKGKKAVQTA-JNRXYXSHSA-M
XLogP5.07
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 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,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,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
(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,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,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,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
(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
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
4,4,10,13,14-pentamethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163023217

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[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,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?
The InChIKey is CCRYNKGKKAVQTA-JNRXYXSHSA-M. 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)/p-1/t20-,22-,23+,24+,26-,27+,28+,29-,30+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 551.77 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11620952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).