(1R,17S)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol;(1S,15S,17S)-15-methyl-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene

C57H62O11 — CID 90947538

IUPAC(1R,17S)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol;(1S,15S,17S)-15-methyl-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene
SMILESC[C@@H]1OC2COCc3ccccc3CO[C@@H](C1OCc1ccccc1)[C@H]2OCc1ccccc1.OC1OC2COCc3ccccc3CO[C@@H](C1OCc1ccccc1)[C@H]2OCc1ccccc1
InChIInChI=1S/C29H32O5.C28H30O6/c1-21-27(31-16-22-10-4-2-5-11-22)29-28(32-17-23-12-6-3-7-13-23)26(34-21)20-30-18-24-14-8-9-15-25(24)19-33-29;29-28-27(32-16-21-11-5-2-6-12-21)26-25(31-15-20-9-3-1-4-10-20)24(34-28)19-30-17-22-13-7-8-14-23(22)18-33-26/h2-15,21,26-29H,16-20H2,1H3;1-14,24-29H,15-19H2/t21-,26?,27?,28-,29-;24?,25-,26+,27?,28?/m00/s1
InChIKeyNBYYYTHLHBWJHR-IKKQZHNJSA-N
MW923.11 g/mol
LogP9.05
Rot. Bonds12

About (1R,17S)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol;(1S,15S,17S)-15-methyl-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene

(1R,17S)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol;(1S,15S,17S)-15-methyl-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene (PubChem CID 90947538) has the molecular formula C57H62O11 and a molecular weight of 923.11 g/mol. Its IUPAC name is (1R,17S)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol;(1S,15S,17S)-15-methyl-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene.

Molecular Properties

Compound Name(1R,17S)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol;(1S,15S,17S)-15-methyl-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene
PubChem CID90947538
Molecular FormulaC57H62O11
Molecular Weight923.11 g/mol
Exact Mass922.43
IUPAC Name(1R,17S)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol;(1S,15S,17S)-15-methyl-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene
SMILESC[C@@H]1OC2COCc3ccccc3CO[C@@H](C1OCc1ccccc1)[C@H]2OCc1ccccc1.OC1OC2COCc3ccccc3CO[C@@H](C1OCc1ccccc1)[C@H]2OCc1ccccc1
InChIInChI=1S/C29H32O5.C28H30O6/c1-21-27(31-16-22-10-4-2-5-11-22)29-28(32-17-23-12-6-3-7-13-23)26(34-21)20-30-18-24-14-8-9-15-25(24)19-33-29;29-28-27(32-16-21-11-5-2-6-12-21)26-25(31-15-20-9-3-1-4-10-20)24(34-28)19-30-17-22-13-7-8-14-23(22)18-33-26/h2-15,21,26-29H,16-20H2,1H3;1-14,24-29H,15-19H2/t21-,26?,27?,28-,29-;24?,25-,26+,27?,28?/m00/s1
InChIKeyNBYYYTHLHBWJHR-IKKQZHNJSA-N
XLogP9.05
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.11
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (1R,17S)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol;(1S,15S,17S)-15-methyl-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene with MolForge

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Related Compounds

(1S,13R,16R,17R)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol
CID 68781201
(15S,16S,17S)-15-fluoro-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene
CID 90727270
(1S,21R,23S,24R,25R)-23-(2,6-dimethylphenyl)sulfanyl-24,25-bis(phenylmethoxy)-2,19,22-trioxatetracyclo[19.3.1.04,9.012,17]pentacosa-4,6,8,12,14,16-hexaene
CID 177488718
19-butyl-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene
CID 143848100
(1R,2S,3S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 12905001
(1R,3S,4S,5R,7R)-3-methyl-4,7-bis(phenylmethoxy)-2,6-dioxabicyclo[3.1.1]heptane
CID 134936663
(2R,3S,4R,6S)-2-methyl-3,6-bis(phenylmethoxy)oxan-4-ol
CID 14466621
(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
CID 167585367
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
(3R,4R,5S,6S)-4-[(4-methoxyphenyl)methoxy]-6-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
CID 11762365
(6S,8S,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71013745

Frequently Asked Questions

What is the IUPAC name of (1R,17S)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol;(1S,15S,17S)-15-methyl-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene?
The IUPAC name of (1R,17S)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol;(1S,15S,17S)-15-methyl-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene (CID 90947538) is (1R,17S)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol;(1S,15S,17S)-15-methyl-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene.
What is the SMILES notation for (1R,17S)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol;(1S,15S,17S)-15-methyl-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene?
The canonical SMILES for (1R,17S)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol;(1S,15S,17S)-15-methyl-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene is C[C@@H]1OC2COCc3ccccc3CO[C@@H](C1OCc1ccccc1)[C@H]2OCc1ccccc1.OC1OC2COCc3ccccc3CO[C@@H](C1OCc1ccccc1)[C@H]2OCc1ccccc1.
What is the InChIKey of (1R,17S)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol;(1S,15S,17S)-15-methyl-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene?
The InChIKey is NBYYYTHLHBWJHR-IKKQZHNJSA-N. The full InChI is InChI=1S/C29H32O5.C28H30O6/c1-21-27(31-16-22-10-4-2-5-11-22)29-28(32-17-23-12-6-3-7-13-23)26(34-21)20-30-18-24-14-8-9-15-25(24)19-33-29;29-28-27(32-16-21-11-5-2-6-12-21)26-25(31-15-20-9-3-1-4-10-20)24(34-28)19-30-17-22-13-7-8-14-23(22)18-33-26/h2-15,21,26-29H,16-20H2,1H3;1-14,24-29H,15-19H2/t21-,26?,27?,28-,29-;24?,25-,26+,27?,28?/m00/s1.
What are the key properties of (1R,17S)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol;(1S,15S,17S)-15-methyl-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene?
(1R,17S)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol;(1S,15S,17S)-15-methyl-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene has a molecular weight of 923.11 g/mol, XLogP of 9.05, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,17S)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol;(1S,15S,17S)-15-methyl-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene is sourced from PubChem (CID 90947538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).