(3S,10S,11S,12S)-10,11-dihydroxy-7,18-bis(2-phenylethyl)-2,8,13,17-tetraoxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4(9),6,15,18,21-hexaene-5,20-dione

C34H28O8 — CID 162894270

IUPAC(3S,10S,11S,12S)-10,11-dihydroxy-7,18-bis(2-phenylethyl)-2,8,13,17-tetraoxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4(9),6,15,18,21-hexaene-5,20-dione
SMILESO=c1cc(CCc2ccccc2)oc2c1[C@@H]1Oc3cc4c(=O)cc(CCc5ccccc5)oc4cc3O[C@H]1[C@@H](O)[C@@H]2O
InChIInChI=1S/C34H28O8/c35-24-15-21(13-11-19-7-3-1-4-8-19)39-26-18-28-27(17-23(24)26)41-33-29-25(36)16-22(14-12-20-9-5-2-6-10-20)40-32(29)30(37)31(38)34(33)42-28/h1-10,15-18,30-31,33-34,37-38H,11-14H2/t30-,31-,33-,34-/m0/s1
InChIKeyILOGCUKGCBZBPE-MKJGCKHTSA-N
MW564.59 g/mol
LogP4.61
Rot. Bonds6

About (3S,10S,11S,12S)-10,11-dihydroxy-7,18-bis(2-phenylethyl)-2,8,13,17-tetraoxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4(9),6,15,18,21-hexaene-5,20-dione

(3S,10S,11S,12S)-10,11-dihydroxy-7,18-bis(2-phenylethyl)-2,8,13,17-tetraoxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4(9),6,15,18,21-hexaene-5,20-dione (PubChem CID 162894270) has the molecular formula C34H28O8 and a molecular weight of 564.59 g/mol. Its IUPAC name is (3S,10S,11S,12S)-10,11-dihydroxy-7,18-bis(2-phenylethyl)-2,8,13,17-tetraoxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4(9),6,15,18,21-hexaene-5,20-dione.

Molecular Properties

Compound Name(3S,10S,11S,12S)-10,11-dihydroxy-7,18-bis(2-phenylethyl)-2,8,13,17-tetraoxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4(9),6,15,18,21-hexaene-5,20-dione
PubChem CID162894270
Molecular FormulaC34H28O8
Molecular Weight564.59 g/mol
Exact Mass564.18
IUPAC Name(3S,10S,11S,12S)-10,11-dihydroxy-7,18-bis(2-phenylethyl)-2,8,13,17-tetraoxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4(9),6,15,18,21-hexaene-5,20-dione
SMILESO=c1cc(CCc2ccccc2)oc2c1[C@@H]1Oc3cc4c(=O)cc(CCc5ccccc5)oc4cc3O[C@H]1[C@@H](O)[C@@H]2O
InChIInChI=1S/C34H28O8/c35-24-15-21(13-11-19-7-3-1-4-8-19)39-26-18-28-27(17-23(24)26)41-33-29-25(36)16-22(14-12-20-9-5-2-6-10-20)40-32(29)30(37)31(38)34(33)42-28/h1-10,15-18,30-31,33-34,37-38H,11-14H2/t30-,31-,33-,34-/m0/s1
InChIKeyILOGCUKGCBZBPE-MKJGCKHTSA-N
XLogP4.61
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.59
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,10S,11S,12S)-10,11-dihydroxy-7,18-bis(2-phenylethyl)-2,8,13,17-tetraoxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4(9),6,15,18,21-hexaene-5,20-dione with MolForge

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Related Compounds

7-hydroxy-2-(2-phenylethyl)-6-[[(6S,7R)-6,7,8-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl]oxy]chromen-4-one
CID 5320527
(5R,6S,7R)-5,6-dihydroxy-7-(hydroxymethyl)-2-(2-phenylethyl)-6,7-dihydro-5H-pyrano[2,3-b]pyran-4-one
CID 154572705
5,6,7-trihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one
CID 163002401
7-hydroxy-2-(2-phenylethyl)chromen-4-one
CID 10890802
[(5S,6S,7R,8S)-8-acetyloxy-6,7-dihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl] acetate
CID 23258668
2,3-dihydroxy-5-[2-[2-(hydroxymethoxy)phenyl]ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one
CID 170565098
7-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]chromen-4-one
CID 10493135
2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one
CID 102530191
2-[2-(3-hydroxy-4-methoxyphenyl)ethyl]chromen-4-one
CID 162852587
4-hydroxy-6-(2-phenylethyl)-3-(2-phenylethylsulfanyl)pyran-2-one
CID 70071089
2-(hydroxymethyl)-6-methoxy-7-phenylmethoxychromen-4-one
CID 126484702
5-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]chromen-4-one
CID 118278480

Frequently Asked Questions

What is the IUPAC name of (3S,10S,11S,12S)-10,11-dihydroxy-7,18-bis(2-phenylethyl)-2,8,13,17-tetraoxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4(9),6,15,18,21-hexaene-5,20-dione?
The IUPAC name of (3S,10S,11S,12S)-10,11-dihydroxy-7,18-bis(2-phenylethyl)-2,8,13,17-tetraoxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4(9),6,15,18,21-hexaene-5,20-dione (CID 162894270) is (3S,10S,11S,12S)-10,11-dihydroxy-7,18-bis(2-phenylethyl)-2,8,13,17-tetraoxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4(9),6,15,18,21-hexaene-5,20-dione.
What is the SMILES notation for (3S,10S,11S,12S)-10,11-dihydroxy-7,18-bis(2-phenylethyl)-2,8,13,17-tetraoxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4(9),6,15,18,21-hexaene-5,20-dione?
The canonical SMILES for (3S,10S,11S,12S)-10,11-dihydroxy-7,18-bis(2-phenylethyl)-2,8,13,17-tetraoxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4(9),6,15,18,21-hexaene-5,20-dione is O=c1cc(CCc2ccccc2)oc2c1[C@@H]1Oc3cc4c(=O)cc(CCc5ccccc5)oc4cc3O[C@H]1[C@@H](O)[C@@H]2O.
What is the InChIKey of (3S,10S,11S,12S)-10,11-dihydroxy-7,18-bis(2-phenylethyl)-2,8,13,17-tetraoxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4(9),6,15,18,21-hexaene-5,20-dione?
The InChIKey is ILOGCUKGCBZBPE-MKJGCKHTSA-N. The full InChI is InChI=1S/C34H28O8/c35-24-15-21(13-11-19-7-3-1-4-8-19)39-26-18-28-27(17-23(24)26)41-33-29-25(36)16-22(14-12-20-9-5-2-6-10-20)40-32(29)30(37)31(38)34(33)42-28/h1-10,15-18,30-31,33-34,37-38H,11-14H2/t30-,31-,33-,34-/m0/s1.
What are the key properties of (3S,10S,11S,12S)-10,11-dihydroxy-7,18-bis(2-phenylethyl)-2,8,13,17-tetraoxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4(9),6,15,18,21-hexaene-5,20-dione?
(3S,10S,11S,12S)-10,11-dihydroxy-7,18-bis(2-phenylethyl)-2,8,13,17-tetraoxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4(9),6,15,18,21-hexaene-5,20-dione has a molecular weight of 564.59 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10S,11S,12S)-10,11-dihydroxy-7,18-bis(2-phenylethyl)-2,8,13,17-tetraoxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4(9),6,15,18,21-hexaene-5,20-dione is sourced from PubChem (CID 162894270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).