methyl (1S,2R,6R,7R,9R,11R,12R,13R,15R,16R)-12-hydroxy-2,6-dimethyl-13-propan-2-yl-10,14,17-trioxahexacyclo[9.6.0.01,16.02,7.09,11.013,15]heptadecane-6-carboxylate

C21H30O6 — CID 98477471

IUPACmethyl (1S,2R,6R,7R,9R,11R,12R,13R,15R,16R)-12-hydroxy-2,6-dimethyl-13-propan-2-yl-10,14,17-trioxahexacyclo[9.6.0.01,16.02,7.09,11.013,15]heptadecane-6-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)[C@H]1C[C@H]1O[C@]13[C@H](O)[C@@]1(C(C)C)O[C@@H]1[C@H]1O[C@@]132
InChIInChI=1S/C21H30O6/c1-10(2)19-13(26-19)14-21(27-14)18(4)8-6-7-17(3,16(23)24-5)11(18)9-12-20(21,25-12)15(19)22/h10-15,22H,6-9H2,1-5H3/t11-,12+,13+,14+,15+,17+,18+,19-,20-,21+/m0/s1
InChIKeyPIVVALPOKVQKHY-ACDFAPADSA-N
MW378.47 g/mol
LogP1.82
Rot. Bonds2

About methyl (1S,2R,6R,7R,9R,11R,12R,13R,15R,16R)-12-hydroxy-2,6-dimethyl-13-propan-2-yl-10,14,17-trioxahexacyclo[9.6.0.01,16.02,7.09,11.013,15]heptadecane-6-carboxylate

methyl (1S,2R,6R,7R,9R,11R,12R,13R,15R,16R)-12-hydroxy-2,6-dimethyl-13-propan-2-yl-10,14,17-trioxahexacyclo[9.6.0.01,16.02,7.09,11.013,15]heptadecane-6-carboxylate (PubChem CID 98477471) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is methyl (1S,2R,6R,7R,9R,11R,12R,13R,15R,16R)-12-hydroxy-2,6-dimethyl-13-propan-2-yl-10,14,17-trioxahexacyclo[9.6.0.01,16.02,7.09,11.013,15]heptadecane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,6R,7R,9R,11R,12R,13R,15R,16R)-12-hydroxy-2,6-dimethyl-13-propan-2-yl-10,14,17-trioxahexacyclo[9.6.0.01,16.02,7.09,11.013,15]heptadecane-6-carboxylate
PubChem CID98477471
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Namemethyl (1S,2R,6R,7R,9R,11R,12R,13R,15R,16R)-12-hydroxy-2,6-dimethyl-13-propan-2-yl-10,14,17-trioxahexacyclo[9.6.0.01,16.02,7.09,11.013,15]heptadecane-6-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)[C@H]1C[C@H]1O[C@]13[C@H](O)[C@@]1(C(C)C)O[C@@H]1[C@H]1O[C@@]132
InChIInChI=1S/C21H30O6/c1-10(2)19-13(26-19)14-21(27-14)18(4)8-6-7-17(3,16(23)24-5)11(18)9-12-20(21,25-12)15(19)22/h10-15,22H,6-9H2,1-5H3/t11-,12+,13+,14+,15+,17+,18+,19-,20-,21+/m0/s1
InChIKeyPIVVALPOKVQKHY-ACDFAPADSA-N
XLogP1.82
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1S,2R,6R,7R,9R,11R,12R,13R,15R,16R)-12-hydroxy-2,6-dimethyl-13-propan-2-yl-10,14,17-trioxahexacyclo[9.6.0.01,16.02,7.09,11.013,15]heptadecane-6-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,6R,7R,10R,11S,12R,14R)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylate
CID 98520785
(1R,2R,4R,5S,7R,8S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 176519917
(1S,2S,4S,5S,7R,8R,9S,11S,13S)-15-benzoyl-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 59638625
8-methoxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 121297650
[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (2R)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-methylbutanoate
CID 134236282
methyl (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14448060
methyl (1R,4aS,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14448062
[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] pentanoate
CID 170238231
methyl (4aS)-4b-amino-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
CID 171802583
methyl 1-(1-aminoethyl)cyclobutane-1-carboxylate
CID 115012255
2,2-dimethyl-4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid
CID 156848903
sodium 4-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxy]-4-oxobutanoate
CID 74083270

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,6R,7R,9R,11R,12R,13R,15R,16R)-12-hydroxy-2,6-dimethyl-13-propan-2-yl-10,14,17-trioxahexacyclo[9.6.0.01,16.02,7.09,11.013,15]heptadecane-6-carboxylate?
The IUPAC name of methyl (1S,2R,6R,7R,9R,11R,12R,13R,15R,16R)-12-hydroxy-2,6-dimethyl-13-propan-2-yl-10,14,17-trioxahexacyclo[9.6.0.01,16.02,7.09,11.013,15]heptadecane-6-carboxylate (CID 98477471) is methyl (1S,2R,6R,7R,9R,11R,12R,13R,15R,16R)-12-hydroxy-2,6-dimethyl-13-propan-2-yl-10,14,17-trioxahexacyclo[9.6.0.01,16.02,7.09,11.013,15]heptadecane-6-carboxylate.
What is the SMILES notation for methyl (1S,2R,6R,7R,9R,11R,12R,13R,15R,16R)-12-hydroxy-2,6-dimethyl-13-propan-2-yl-10,14,17-trioxahexacyclo[9.6.0.01,16.02,7.09,11.013,15]heptadecane-6-carboxylate?
The canonical SMILES for methyl (1S,2R,6R,7R,9R,11R,12R,13R,15R,16R)-12-hydroxy-2,6-dimethyl-13-propan-2-yl-10,14,17-trioxahexacyclo[9.6.0.01,16.02,7.09,11.013,15]heptadecane-6-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]1C[C@H]1O[C@]13[C@H](O)[C@@]1(C(C)C)O[C@@H]1[C@H]1O[C@@]132.
What is the InChIKey of methyl (1S,2R,6R,7R,9R,11R,12R,13R,15R,16R)-12-hydroxy-2,6-dimethyl-13-propan-2-yl-10,14,17-trioxahexacyclo[9.6.0.01,16.02,7.09,11.013,15]heptadecane-6-carboxylate?
The InChIKey is PIVVALPOKVQKHY-ACDFAPADSA-N. The full InChI is InChI=1S/C21H30O6/c1-10(2)19-13(26-19)14-21(27-14)18(4)8-6-7-17(3,16(23)24-5)11(18)9-12-20(21,25-12)15(19)22/h10-15,22H,6-9H2,1-5H3/t11-,12+,13+,14+,15+,17+,18+,19-,20-,21+/m0/s1.
What are the key properties of methyl (1S,2R,6R,7R,9R,11R,12R,13R,15R,16R)-12-hydroxy-2,6-dimethyl-13-propan-2-yl-10,14,17-trioxahexacyclo[9.6.0.01,16.02,7.09,11.013,15]heptadecane-6-carboxylate?
methyl (1S,2R,6R,7R,9R,11R,12R,13R,15R,16R)-12-hydroxy-2,6-dimethyl-13-propan-2-yl-10,14,17-trioxahexacyclo[9.6.0.01,16.02,7.09,11.013,15]heptadecane-6-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,6R,7R,9R,11R,12R,13R,15R,16R)-12-hydroxy-2,6-dimethyl-13-propan-2-yl-10,14,17-trioxahexacyclo[9.6.0.01,16.02,7.09,11.013,15]heptadecane-6-carboxylate is sourced from PubChem (CID 98477471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).