(1R,3S,5R,6S,8R,9S,10S,12R,14S,15R,17S)-8,17-dimethyl-5,14-bis(phenylmethoxy)-6-[(2S)-4-phenylmethoxybutan-2-yl]-15-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-9-ol

C49H60O9 — CID 102276421

IUPAC(1R,3S,5R,6S,8R,9S,10S,12R,14S,15R,17S)-8,17-dimethyl-5,14-bis(phenylmethoxy)-6-[(2S)-4-phenylmethoxybutan-2-yl]-15-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-9-ol
SMILESC[C@@H](CCOCc1ccccc1)[C@@H]1O[C@@]2(C)[C@H](C[C@H]1OCc1ccccc1)O[C@@H]1C[C@]3(C)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)C[C@H]3O[C@H]1[C@@H]2O
InChIInChI=1S/C49H60O9/c1-34(24-25-51-29-35-16-8-4-9-17-35)45-40(54-32-38-22-14-7-15-23-38)27-44-49(3,58-45)47(50)46-41(55-44)28-48(2)43(56-46)26-39(53-31-37-20-12-6-13-21-37)42(57-48)33-52-30-36-18-10-5-11-19-36/h4-23,34,39-47,50H,24-33H2,1-3H3/t34-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-/m0/s1
InChIKeyUFPTZEOSGQHQDG-OKFITXHOSA-N
MW793.01 g/mol
LogP8.00
Rot. Bonds16

About (1R,3S,5R,6S,8R,9S,10S,12R,14S,15R,17S)-8,17-dimethyl-5,14-bis(phenylmethoxy)-6-[(2S)-4-phenylmethoxybutan-2-yl]-15-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-9-ol

(1R,3S,5R,6S,8R,9S,10S,12R,14S,15R,17S)-8,17-dimethyl-5,14-bis(phenylmethoxy)-6-[(2S)-4-phenylmethoxybutan-2-yl]-15-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-9-ol (PubChem CID 102276421) has the molecular formula C49H60O9 and a molecular weight of 793.01 g/mol. Its IUPAC name is (1R,3S,5R,6S,8R,9S,10S,12R,14S,15R,17S)-8,17-dimethyl-5,14-bis(phenylmethoxy)-6-[(2S)-4-phenylmethoxybutan-2-yl]-15-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-9-ol.

Molecular Properties

Compound Name(1R,3S,5R,6S,8R,9S,10S,12R,14S,15R,17S)-8,17-dimethyl-5,14-bis(phenylmethoxy)-6-[(2S)-4-phenylmethoxybutan-2-yl]-15-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-9-ol
PubChem CID102276421
Molecular FormulaC49H60O9
Molecular Weight793.01 g/mol
Exact Mass792.42
IUPAC Name(1R,3S,5R,6S,8R,9S,10S,12R,14S,15R,17S)-8,17-dimethyl-5,14-bis(phenylmethoxy)-6-[(2S)-4-phenylmethoxybutan-2-yl]-15-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-9-ol
SMILESC[C@@H](CCOCc1ccccc1)[C@@H]1O[C@@]2(C)[C@H](C[C@H]1OCc1ccccc1)O[C@@H]1C[C@]3(C)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)C[C@H]3O[C@H]1[C@@H]2O
InChIInChI=1S/C49H60O9/c1-34(24-25-51-29-35-16-8-4-9-17-35)45-40(54-32-38-22-14-7-15-23-38)27-44-49(3,58-45)47(50)46-41(55-44)28-48(2)43(56-46)26-39(53-31-37-20-12-6-13-21-37)42(57-48)33-52-30-36-18-10-5-11-19-36/h4-23,34,39-47,50H,24-33H2,1-3H3/t34-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-/m0/s1
InChIKeyUFPTZEOSGQHQDG-OKFITXHOSA-N
XLogP8.00
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.01
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,3S,5R,6S,8R,9S,10S,12R,14S,15R,17S)-8,17-dimethyl-5,14-bis(phenylmethoxy)-6-[(2S)-4-phenylmethoxybutan-2-yl]-15-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-9-ol with MolForge

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Related Compounds

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CID 11669788
(2R,3S,5R,6S)-2-(hydroxymethyl)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol
CID 11675149
2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid
CID 16720254
(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
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CID 155768067
(2R,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
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(2R,3S,4aR,6S,7R,9R,9aS)-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-7-[(2R,3S)-2-prop-2-enyloxan-3-yl]oxy-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine
CID 10996032
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CID 71538807
(1S,3R,8S,10R,12S,14S)-6-[[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-ol
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CID 135078072

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,6S,8R,9S,10S,12R,14S,15R,17S)-8,17-dimethyl-5,14-bis(phenylmethoxy)-6-[(2S)-4-phenylmethoxybutan-2-yl]-15-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-9-ol?
The IUPAC name of (1R,3S,5R,6S,8R,9S,10S,12R,14S,15R,17S)-8,17-dimethyl-5,14-bis(phenylmethoxy)-6-[(2S)-4-phenylmethoxybutan-2-yl]-15-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-9-ol (CID 102276421) is (1R,3S,5R,6S,8R,9S,10S,12R,14S,15R,17S)-8,17-dimethyl-5,14-bis(phenylmethoxy)-6-[(2S)-4-phenylmethoxybutan-2-yl]-15-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-9-ol.
What is the SMILES notation for (1R,3S,5R,6S,8R,9S,10S,12R,14S,15R,17S)-8,17-dimethyl-5,14-bis(phenylmethoxy)-6-[(2S)-4-phenylmethoxybutan-2-yl]-15-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-9-ol?
The canonical SMILES for (1R,3S,5R,6S,8R,9S,10S,12R,14S,15R,17S)-8,17-dimethyl-5,14-bis(phenylmethoxy)-6-[(2S)-4-phenylmethoxybutan-2-yl]-15-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-9-ol is C[C@@H](CCOCc1ccccc1)[C@@H]1O[C@@]2(C)[C@H](C[C@H]1OCc1ccccc1)O[C@@H]1C[C@]3(C)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)C[C@H]3O[C@H]1[C@@H]2O.
What is the InChIKey of (1R,3S,5R,6S,8R,9S,10S,12R,14S,15R,17S)-8,17-dimethyl-5,14-bis(phenylmethoxy)-6-[(2S)-4-phenylmethoxybutan-2-yl]-15-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-9-ol?
The InChIKey is UFPTZEOSGQHQDG-OKFITXHOSA-N. The full InChI is InChI=1S/C49H60O9/c1-34(24-25-51-29-35-16-8-4-9-17-35)45-40(54-32-38-22-14-7-15-23-38)27-44-49(3,58-45)47(50)46-41(55-44)28-48(2)43(56-46)26-39(53-31-37-20-12-6-13-21-37)42(57-48)33-52-30-36-18-10-5-11-19-36/h4-23,34,39-47,50H,24-33H2,1-3H3/t34-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-/m0/s1.
What are the key properties of (1R,3S,5R,6S,8R,9S,10S,12R,14S,15R,17S)-8,17-dimethyl-5,14-bis(phenylmethoxy)-6-[(2S)-4-phenylmethoxybutan-2-yl]-15-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-9-ol?
(1R,3S,5R,6S,8R,9S,10S,12R,14S,15R,17S)-8,17-dimethyl-5,14-bis(phenylmethoxy)-6-[(2S)-4-phenylmethoxybutan-2-yl]-15-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-9-ol has a molecular weight of 793.01 g/mol, XLogP of 8.00, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,6S,8R,9S,10S,12R,14S,15R,17S)-8,17-dimethyl-5,14-bis(phenylmethoxy)-6-[(2S)-4-phenylmethoxybutan-2-yl]-15-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-9-ol is sourced from PubChem (CID 102276421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).