(1R,2S,3R,4R,16R,17R,18S,19S,22S,23S,24R,25R,37R,38R,39S,40R)-2,3,17,18,23,24,38,39-octakis(phenylmethoxy)-6,14,20,27,35,41,43,45,47,48,50,52-dodecaoxanonacyclo[38.2.2.219,22.11,4.18,12.116,19.122,25.129,33.137,40]dopentaconta-8(51),9,11,29,31,33(46)-hexaene

C96H100O20 — CID 177409537

IUPAC(1R,2S,3R,4R,16R,17R,18S,19S,22S,23S,24R,25R,37R,38R,39S,40R)-2,3,17,18,23,24,38,39-octakis(phenylmethoxy)-6,14,20,27,35,41,43,45,47,48,50,52-dodecaoxanonacyclo[38.2.2.219,22.11,4.18,12.116,19.122,25.129,33.137,40]dopentaconta-8(51),9,11,29,31,33(46)-hexaene
SMILESc1ccc(CO[C@@H]2[C@H]3COCc4cccc(c4)COC[C@H]4O[C@]5(CO[C@]6(CO5)O[C@H](COCc5cccc(c5)COC[C@H]5O[C@@]7(CO[C@@](CO7)(O3)[C@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]5OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]6OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]4OCc2ccccc2)cc1
InChIInChI=1S/C96H100O20/c1-9-27-69(28-10-1)53-101-85-81-61-97-49-77-43-25-44-78(47-77)50-98-63-83-87(103-55-71-31-13-3-14-32-71)91(107-59-75-39-21-7-22-40-75)95(115-83)67-112-96(68-111-95)92(108-60-76-41-23-8-24-42-76)88(104-56-72-33-15-4-16-34-72)84(116-96)64-100-52-80-46-26-45-79(48-80)51-99-62-82-86(102-54-70-29-11-2-12-30-70)90(106-58-74-37-19-6-20-38-74)94(114-82)66-109-93(113-81,65-110-94)89(85)105-57-73-35-17-5-18-36-73/h1-48,81-92H,49-68H2/t81-,82-,83-,84-,85-,86-,87-,88-,89+,90+,91+,92+,93-,94-,95+,96+/m1/s1
InChIKeyNARARNRBLBAPGJ-IZXHILPPSA-N
MW1573.84 g/mol
LogP14.62
Rot. Bonds24

About (1R,2S,3R,4R,16R,17R,18S,19S,22S,23S,24R,25R,37R,38R,39S,40R)-2,3,17,18,23,24,38,39-octakis(phenylmethoxy)-6,14,20,27,35,41,43,45,47,48,50,52-dodecaoxanonacyclo[38.2.2.219,22.11,4.18,12.116,19.122,25.129,33.137,40]dopentaconta-8(51),9,11,29,31,33(46)-hexaene

(1R,2S,3R,4R,16R,17R,18S,19S,22S,23S,24R,25R,37R,38R,39S,40R)-2,3,17,18,23,24,38,39-octakis(phenylmethoxy)-6,14,20,27,35,41,43,45,47,48,50,52-dodecaoxanonacyclo[38.2.2.219,22.11,4.18,12.116,19.122,25.129,33.137,40]dopentaconta-8(51),9,11,29,31,33(46)-hexaene (PubChem CID 177409537) has the molecular formula C96H100O20 and a molecular weight of 1573.84 g/mol. Its IUPAC name is (1R,2S,3R,4R,16R,17R,18S,19S,22S,23S,24R,25R,37R,38R,39S,40R)-2,3,17,18,23,24,38,39-octakis(phenylmethoxy)-6,14,20,27,35,41,43,45,47,48,50,52-dodecaoxanonacyclo[38.2.2.219,22.11,4.18,12.116,19.122,25.129,33.137,40]dopentaconta-8(51),9,11,29,31,33(46)-hexaene.

Molecular Properties

Compound Name(1R,2S,3R,4R,16R,17R,18S,19S,22S,23S,24R,25R,37R,38R,39S,40R)-2,3,17,18,23,24,38,39-octakis(phenylmethoxy)-6,14,20,27,35,41,43,45,47,48,50,52-dodecaoxanonacyclo[38.2.2.219,22.11,4.18,12.116,19.122,25.129,33.137,40]dopentaconta-8(51),9,11,29,31,33(46)-hexaene
PubChem CID177409537
Molecular FormulaC96H100O20
Molecular Weight1573.84 g/mol
Exact Mass1572.68
IUPAC Name(1R,2S,3R,4R,16R,17R,18S,19S,22S,23S,24R,25R,37R,38R,39S,40R)-2,3,17,18,23,24,38,39-octakis(phenylmethoxy)-6,14,20,27,35,41,43,45,47,48,50,52-dodecaoxanonacyclo[38.2.2.219,22.11,4.18,12.116,19.122,25.129,33.137,40]dopentaconta-8(51),9,11,29,31,33(46)-hexaene
SMILESc1ccc(CO[C@@H]2[C@H]3COCc4cccc(c4)COC[C@H]4O[C@]5(CO[C@]6(CO5)O[C@H](COCc5cccc(c5)COC[C@H]5O[C@@]7(CO[C@@](CO7)(O3)[C@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]5OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]6OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]4OCc2ccccc2)cc1
InChIInChI=1S/C96H100O20/c1-9-27-69(28-10-1)53-101-85-81-61-97-49-77-43-25-44-78(47-77)50-98-63-83-87(103-55-71-31-13-3-14-32-71)91(107-59-75-39-21-7-22-40-75)95(115-83)67-112-96(68-111-95)92(108-60-76-41-23-8-24-42-76)88(104-56-72-33-15-4-16-34-72)84(116-96)64-100-52-80-46-26-45-79(48-80)51-99-62-82-86(102-54-70-29-11-2-12-30-70)90(106-58-74-37-19-6-20-38-74)94(114-82)66-109-93(113-81,65-110-94)89(85)105-57-73-35-17-5-18-36-73/h1-48,81-92H,49-68H2/t81-,82-,83-,84-,85-,86-,87-,88-,89+,90+,91+,92+,93-,94-,95+,96+/m1/s1
InChIKeyNARARNRBLBAPGJ-IZXHILPPSA-N
XLogP14.62
TPSA184.60 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001573.84
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze (1R,2S,3R,4R,16R,17R,18S,19S,22S,23S,24R,25R,37R,38R,39S,40R)-2,3,17,18,23,24,38,39-octakis(phenylmethoxy)-6,14,20,27,35,41,43,45,47,48,50,52-dodecaoxanonacyclo[38.2.2.219,22.11,4.18,12.116,19.122,25.129,33.137,40]dopentaconta-8(51),9,11,29,31,33(46)-hexaene with MolForge

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Related Compounds

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(1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane
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[(1R,2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]methanol
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,16R,17R,18S,19S,22S,23S,24R,25R,37R,38R,39S,40R)-2,3,17,18,23,24,38,39-octakis(phenylmethoxy)-6,14,20,27,35,41,43,45,47,48,50,52-dodecaoxanonacyclo[38.2.2.219,22.11,4.18,12.116,19.122,25.129,33.137,40]dopentaconta-8(51),9,11,29,31,33(46)-hexaene?
The IUPAC name of (1R,2S,3R,4R,16R,17R,18S,19S,22S,23S,24R,25R,37R,38R,39S,40R)-2,3,17,18,23,24,38,39-octakis(phenylmethoxy)-6,14,20,27,35,41,43,45,47,48,50,52-dodecaoxanonacyclo[38.2.2.219,22.11,4.18,12.116,19.122,25.129,33.137,40]dopentaconta-8(51),9,11,29,31,33(46)-hexaene (CID 177409537) is (1R,2S,3R,4R,16R,17R,18S,19S,22S,23S,24R,25R,37R,38R,39S,40R)-2,3,17,18,23,24,38,39-octakis(phenylmethoxy)-6,14,20,27,35,41,43,45,47,48,50,52-dodecaoxanonacyclo[38.2.2.219,22.11,4.18,12.116,19.122,25.129,33.137,40]dopentaconta-8(51),9,11,29,31,33(46)-hexaene.
What is the SMILES notation for (1R,2S,3R,4R,16R,17R,18S,19S,22S,23S,24R,25R,37R,38R,39S,40R)-2,3,17,18,23,24,38,39-octakis(phenylmethoxy)-6,14,20,27,35,41,43,45,47,48,50,52-dodecaoxanonacyclo[38.2.2.219,22.11,4.18,12.116,19.122,25.129,33.137,40]dopentaconta-8(51),9,11,29,31,33(46)-hexaene?
The canonical SMILES for (1R,2S,3R,4R,16R,17R,18S,19S,22S,23S,24R,25R,37R,38R,39S,40R)-2,3,17,18,23,24,38,39-octakis(phenylmethoxy)-6,14,20,27,35,41,43,45,47,48,50,52-dodecaoxanonacyclo[38.2.2.219,22.11,4.18,12.116,19.122,25.129,33.137,40]dopentaconta-8(51),9,11,29,31,33(46)-hexaene is c1ccc(CO[C@@H]2[C@H]3COCc4cccc(c4)COC[C@H]4O[C@]5(CO[C@]6(CO5)O[C@H](COCc5cccc(c5)COC[C@H]5O[C@@]7(CO[C@@](CO7)(O3)[C@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]5OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]6OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]4OCc2ccccc2)cc1.
What is the InChIKey of (1R,2S,3R,4R,16R,17R,18S,19S,22S,23S,24R,25R,37R,38R,39S,40R)-2,3,17,18,23,24,38,39-octakis(phenylmethoxy)-6,14,20,27,35,41,43,45,47,48,50,52-dodecaoxanonacyclo[38.2.2.219,22.11,4.18,12.116,19.122,25.129,33.137,40]dopentaconta-8(51),9,11,29,31,33(46)-hexaene?
The InChIKey is NARARNRBLBAPGJ-IZXHILPPSA-N. The full InChI is InChI=1S/C96H100O20/c1-9-27-69(28-10-1)53-101-85-81-61-97-49-77-43-25-44-78(47-77)50-98-63-83-87(103-55-71-31-13-3-14-32-71)91(107-59-75-39-21-7-22-40-75)95(115-83)67-112-96(68-111-95)92(108-60-76-41-23-8-24-42-76)88(104-56-72-33-15-4-16-34-72)84(116-96)64-100-52-80-46-26-45-79(48-80)51-99-62-82-86(102-54-70-29-11-2-12-30-70)90(106-58-74-37-19-6-20-38-74)94(114-82)66-109-93(113-81,65-110-94)89(85)105-57-73-35-17-5-18-36-73/h1-48,81-92H,49-68H2/t81-,82-,83-,84-,85-,86-,87-,88-,89+,90+,91+,92+,93-,94-,95+,96+/m1/s1.
What are the key properties of (1R,2S,3R,4R,16R,17R,18S,19S,22S,23S,24R,25R,37R,38R,39S,40R)-2,3,17,18,23,24,38,39-octakis(phenylmethoxy)-6,14,20,27,35,41,43,45,47,48,50,52-dodecaoxanonacyclo[38.2.2.219,22.11,4.18,12.116,19.122,25.129,33.137,40]dopentaconta-8(51),9,11,29,31,33(46)-hexaene?
(1R,2S,3R,4R,16R,17R,18S,19S,22S,23S,24R,25R,37R,38R,39S,40R)-2,3,17,18,23,24,38,39-octakis(phenylmethoxy)-6,14,20,27,35,41,43,45,47,48,50,52-dodecaoxanonacyclo[38.2.2.219,22.11,4.18,12.116,19.122,25.129,33.137,40]dopentaconta-8(51),9,11,29,31,33(46)-hexaene has a molecular weight of 1573.84 g/mol, XLogP of 14.62, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,16R,17R,18S,19S,22S,23S,24R,25R,37R,38R,39S,40R)-2,3,17,18,23,24,38,39-octakis(phenylmethoxy)-6,14,20,27,35,41,43,45,47,48,50,52-dodecaoxanonacyclo[38.2.2.219,22.11,4.18,12.116,19.122,25.129,33.137,40]dopentaconta-8(51),9,11,29,31,33(46)-hexaene is sourced from PubChem (CID 177409537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).