[(1S,3R,6S,7R,9S,12R,14S,17S,19R)-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-15-(phenylmethoxymethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methanol

C34H54O11 — CID 11017661

IUPAC[(1S,3R,6S,7R,9S,12R,14S,17S,19R)-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-15-(phenylmethoxymethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methanol
SMILESCOCOCCC[C@H]1O[C@H]2CC[C@@]3(C)O[C@@H]4C(OCOCc5ccccc5)C[C@@H](CO)O[C@@H]4C[C@@H]3O[C@@H]2CC[C@]1(C)OCOC
InChIInChI=1S/C34H54O11/c1-33(41-22-37-4)14-12-27-26(43-30(33)11-8-16-38-21-36-3)13-15-34(2)31(44-27)18-29-32(45-34)28(17-25(19-35)42-29)40-23-39-20-24-9-6-5-7-10-24/h5-7,9-10,25-32,35H,8,11-23H2,1-4H3/t25-,26-,27+,28?,29+,30+,31-,32+,33-,34+/m0/s1
InChIKeySJPREFFEZAKFBI-YGUUIFTFSA-N
MW638.80 g/mol
LogP4.12
Rot. Bonds15

About [(1S,3R,6S,7R,9S,12R,14S,17S,19R)-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-15-(phenylmethoxymethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methanol

[(1S,3R,6S,7R,9S,12R,14S,17S,19R)-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-15-(phenylmethoxymethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methanol (PubChem CID 11017661) has the molecular formula C34H54O11 and a molecular weight of 638.80 g/mol. Its IUPAC name is [(1S,3R,6S,7R,9S,12R,14S,17S,19R)-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-15-(phenylmethoxymethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methanol.

Molecular Properties

Compound Name[(1S,3R,6S,7R,9S,12R,14S,17S,19R)-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-15-(phenylmethoxymethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methanol
PubChem CID11017661
Molecular FormulaC34H54O11
Molecular Weight638.80 g/mol
Exact Mass638.37
IUPAC Name[(1S,3R,6S,7R,9S,12R,14S,17S,19R)-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-15-(phenylmethoxymethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methanol
SMILESCOCOCCC[C@H]1O[C@H]2CC[C@@]3(C)O[C@@H]4C(OCOCc5ccccc5)C[C@@H](CO)O[C@@H]4C[C@@H]3O[C@@H]2CC[C@]1(C)OCOC
InChIInChI=1S/C34H54O11/c1-33(41-22-37-4)14-12-27-26(43-30(33)11-8-16-38-21-36-3)13-15-34(2)31(44-27)18-29-32(45-34)28(17-25(19-35)42-29)40-23-39-20-24-9-6-5-7-10-24/h5-7,9-10,25-32,35H,8,11-23H2,1-4H3/t25-,26-,27+,28?,29+,30+,31-,32+,33-,34+/m0/s1
InChIKeySJPREFFEZAKFBI-YGUUIFTFSA-N
XLogP4.12
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.80
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1S,3R,6S,7R,9S,12R,14S,17S,19R)-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-15-(phenylmethoxymethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methanol with MolForge

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Related Compounds

(1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol
CID 10795740
(1S,3R,9S,12R,14S,15S,17R,19R)-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-6-ene
CID 10984458
(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-12-prop-2-enyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
CID 11006022
[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-17-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-7-[(3Z)-hexa-3,5-dienyl]-15-(methoxymethoxy)-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl]oxy-trimethylsilane
CID 101254346
3-[(1S,3R,4S,7R)-9-[[(2S,3S,4aS,6R,7R,8S,9aR)-7,8-bis(methoxymethoxy)-3,9a-dimethyl-2-(3-phenylmethoxypropyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,8-dioxabicyclo[5.5.0]dodec-9-en-3-yl]propoxy-tert-butyl-diphenylsilane
CID 56946245
(2S,3R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-ol
CID 53235768
tert-butyl-[3-[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-6-[tert-butyl(dimethyl)silyl]oxy-6,12-dimethyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-7-yl]propoxy]-dimethylsilane
CID 100923567
2-[(4S,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethanol
CID 25058663
[(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol
CID 10968408
(6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile
CID 11460449
[(5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]oxolan-2-yl]methanol
CID 23243473
3-[(2S,5R)-5-methoxy-2-(phenylmethoxymethyl)oxolan-2-yl]propan-1-ol
CID 124677262

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,7R,9S,12R,14S,17S,19R)-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-15-(phenylmethoxymethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methanol?
The IUPAC name of [(1S,3R,6S,7R,9S,12R,14S,17S,19R)-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-15-(phenylmethoxymethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methanol (CID 11017661) is [(1S,3R,6S,7R,9S,12R,14S,17S,19R)-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-15-(phenylmethoxymethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methanol.
What is the SMILES notation for [(1S,3R,6S,7R,9S,12R,14S,17S,19R)-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-15-(phenylmethoxymethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methanol?
The canonical SMILES for [(1S,3R,6S,7R,9S,12R,14S,17S,19R)-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-15-(phenylmethoxymethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methanol is COCOCCC[C@H]1O[C@H]2CC[C@@]3(C)O[C@@H]4C(OCOCc5ccccc5)C[C@@H](CO)O[C@@H]4C[C@@H]3O[C@@H]2CC[C@]1(C)OCOC.
What is the InChIKey of [(1S,3R,6S,7R,9S,12R,14S,17S,19R)-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-15-(phenylmethoxymethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methanol?
The InChIKey is SJPREFFEZAKFBI-YGUUIFTFSA-N. The full InChI is InChI=1S/C34H54O11/c1-33(41-22-37-4)14-12-27-26(43-30(33)11-8-16-38-21-36-3)13-15-34(2)31(44-27)18-29-32(45-34)28(17-25(19-35)42-29)40-23-39-20-24-9-6-5-7-10-24/h5-7,9-10,25-32,35H,8,11-23H2,1-4H3/t25-,26-,27+,28?,29+,30+,31-,32+,33-,34+/m0/s1.
What are the key properties of [(1S,3R,6S,7R,9S,12R,14S,17S,19R)-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-15-(phenylmethoxymethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methanol?
[(1S,3R,6S,7R,9S,12R,14S,17S,19R)-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-15-(phenylmethoxymethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methanol has a molecular weight of 638.80 g/mol, XLogP of 4.12, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6S,7R,9S,12R,14S,17S,19R)-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-15-(phenylmethoxymethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methanol is sourced from PubChem (CID 11017661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).