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

C30H46O7S — CID 10626503

IUPACmethyl (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
SMILESCOC(=O)[C@H]1C2CC[C@@H]3[C@]4(CC[C@]5(C)[C@@H]([C@H](C)CC(=O)C=C(C)C)CC[C@@]35C)C[C@]24CC[C@@H]1OS(=O)(=O)O
InChIInChI=1S/C30H46O7S/c1-18(2)15-20(31)16-19(3)21-9-11-28(5)24-8-7-22-25(26(32)36-6)23(37-38(33,34)35)10-12-29(22)17-30(24,29)14-13-27(21,28)4/h15,19,21-25H,7-14,16-17H2,1-6H3,(H,33,34,35)/t19-,21-,22?,23+,24+,25+,27-,28+,29-,30+/m1/s1
InChIKeyWBSKPNZULYXHAJ-IOIPZVAPSA-N
MW550.76 g/mol
LogP5.94
Rot. Bonds7

About 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

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 (PubChem CID 10626503) has the molecular formula C30H46O7S and a molecular weight of 550.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10626503
Molecular FormulaC30H46O7S
Molecular Weight550.76 g/mol
Exact Mass550.30
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1C2CC[C@@H]3[C@]4(CC[C@]5(C)[C@@H]([C@H](C)CC(=O)C=C(C)C)CC[C@@]35C)C[C@]24CC[C@@H]1OS(=O)(=O)O
InChIInChI=1S/C30H46O7S/c1-18(2)15-20(31)16-19(3)21-9-11-28(5)24-8-7-22-25(26(32)36-6)23(37-38(33,34)35)10-12-29(22)17-30(24,29)14-13-27(21,28)4/h15,19,21-25H,7-14,16-17H2,1-6H3,(H,33,34,35)/t19-,21-,22?,23+,24+,25+,27-,28+,29-,30+/m1/s1
InChIKeyWBSKPNZULYXHAJ-IOIPZVAPSA-N
XLogP5.94
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.76
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(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,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
[7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162859588
[(1R,3R,6S,7S,8R,11R,12S,15R,16R)-7,12,16-trimethyl-15-[(2R,5R)-6-methyl-5-propan-2-ylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162950670
methyl (3S,4S,10S,13R,14R,17R)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-10,13,14-trimethyl-3-sulfooxy-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
CID 10792815
[(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
[7,12,16-trimethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate
CID 162907160
(5S,6S)-5-hydroxy-6-[(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]-2-methylhept-2-en-4-one
CID 71658234
15-(5,6-dimethylhept-5-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 131751460
15-(5-hydroperoxy-4-hydroxy-6-methylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 85135698
(1S,3R,6S,11S,16R)-7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 5320201

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1C2CC[C@@H]3[C@]4(CC[C@]5(C)[C@@H]([C@H](C)CC(=O)C=C(C)C)CC[C@@]35C)C[C@]24CC[C@@H]1OS(=O)(=O)O.
What is the InChIKey of 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?
The InChIKey is WBSKPNZULYXHAJ-IOIPZVAPSA-N. The full InChI is InChI=1S/C30H46O7S/c1-18(2)15-20(31)16-19(3)21-9-11-28(5)24-8-7-22-25(26(32)36-6)23(37-38(33,34)35)10-12-29(22)17-30(24,29)14-13-27(21,28)4/h15,19,21-25H,7-14,16-17H2,1-6H3,(H,33,34,35)/t19-,21-,22?,23+,24+,25+,27-,28+,29-,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 550.76 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10626503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).