[32-(hydroxymethyl)-14,17,20,23-tetraoxa-9,28-dithiaheptacyclo[22.10.2.210,13.02,11.03,8.027,35.029,34]octatriaconta-1,3(8),4,6,10,12,24(36),25,27(35),29(34),30,32,37-tridecaen-5-yl]methanol

C34H30O6S2 — CID 24940077

IUPAC[32-(hydroxymethyl)-14,17,20,23-tetraoxa-9,28-dithiaheptacyclo[22.10.2.210,13.02,11.03,8.027,35.029,34]octatriaconta-1,3(8),4,6,10,12,24(36),25,27(35),29(34),30,32,37-tridecaen-5-yl]methanol
SMILESOCc1ccc2c(c1)C1=C3c4cc(CO)ccc4Sc4ccc(cc43)OCCOCCOCCOc3ccc(c1c3)S2
InChIInChI=1S/C34H30O6S2/c35-19-21-1-5-29-25(15-21)33-27-17-23(3-7-31(27)41-29)39-13-11-37-9-10-38-12-14-40-24-4-8-32-28(18-24)34(33)26-16-22(20-36)2-6-30(26)42-32/h1-8,15-18,35-36H,9-14,19-20H2
InChIKeyZNFXZCKQEBSCAQ-UHFFFAOYSA-N
MW598.74 g/mol
LogP6.41
Rot. Bonds2

About [32-(hydroxymethyl)-14,17,20,23-tetraoxa-9,28-dithiaheptacyclo[22.10.2.210,13.02,11.03,8.027,35.029,34]octatriaconta-1,3(8),4,6,10,12,24(36),25,27(35),29(34),30,32,37-tridecaen-5-yl]methanol

[32-(hydroxymethyl)-14,17,20,23-tetraoxa-9,28-dithiaheptacyclo[22.10.2.210,13.02,11.03,8.027,35.029,34]octatriaconta-1,3(8),4,6,10,12,24(36),25,27(35),29(34),30,32,37-tridecaen-5-yl]methanol (PubChem CID 24940077) has the molecular formula C34H30O6S2 and a molecular weight of 598.74 g/mol. Its IUPAC name is [32-(hydroxymethyl)-14,17,20,23-tetraoxa-9,28-dithiaheptacyclo[22.10.2.210,13.02,11.03,8.027,35.029,34]octatriaconta-1,3(8),4,6,10,12,24(36),25,27(35),29(34),30,32,37-tridecaen-5-yl]methanol.

Molecular Properties

Compound Name[32-(hydroxymethyl)-14,17,20,23-tetraoxa-9,28-dithiaheptacyclo[22.10.2.210,13.02,11.03,8.027,35.029,34]octatriaconta-1,3(8),4,6,10,12,24(36),25,27(35),29(34),30,32,37-tridecaen-5-yl]methanol
PubChem CID24940077
Molecular FormulaC34H30O6S2
Molecular Weight598.74 g/mol
Exact Mass598.15
IUPAC Name[32-(hydroxymethyl)-14,17,20,23-tetraoxa-9,28-dithiaheptacyclo[22.10.2.210,13.02,11.03,8.027,35.029,34]octatriaconta-1,3(8),4,6,10,12,24(36),25,27(35),29(34),30,32,37-tridecaen-5-yl]methanol
SMILESOCc1ccc2c(c1)C1=C3c4cc(CO)ccc4Sc4ccc(cc43)OCCOCCOCCOc3ccc(c1c3)S2
InChIInChI=1S/C34H30O6S2/c35-19-21-1-5-29-25(15-21)33-27-17-23(3-7-31(27)41-29)39-13-11-37-9-10-38-12-14-40-24-4-8-32-28(18-24)34(33)26-16-22(20-36)2-6-30(26)42-32/h1-8,15-18,35-36H,9-14,19-20H2
InChIKeyZNFXZCKQEBSCAQ-UHFFFAOYSA-N
XLogP6.41
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [32-(hydroxymethyl)-14,17,20,23-tetraoxa-9,28-dithiaheptacyclo[22.10.2.210,13.02,11.03,8.027,35.029,34]octatriaconta-1,3(8),4,6,10,12,24(36),25,27(35),29(34),30,32,37-tridecaen-5-yl]methanol?
The IUPAC name of [32-(hydroxymethyl)-14,17,20,23-tetraoxa-9,28-dithiaheptacyclo[22.10.2.210,13.02,11.03,8.027,35.029,34]octatriaconta-1,3(8),4,6,10,12,24(36),25,27(35),29(34),30,32,37-tridecaen-5-yl]methanol (CID 24940077) is [32-(hydroxymethyl)-14,17,20,23-tetraoxa-9,28-dithiaheptacyclo[22.10.2.210,13.02,11.03,8.027,35.029,34]octatriaconta-1,3(8),4,6,10,12,24(36),25,27(35),29(34),30,32,37-tridecaen-5-yl]methanol.
What is the SMILES notation for [32-(hydroxymethyl)-14,17,20,23-tetraoxa-9,28-dithiaheptacyclo[22.10.2.210,13.02,11.03,8.027,35.029,34]octatriaconta-1,3(8),4,6,10,12,24(36),25,27(35),29(34),30,32,37-tridecaen-5-yl]methanol?
The canonical SMILES for [32-(hydroxymethyl)-14,17,20,23-tetraoxa-9,28-dithiaheptacyclo[22.10.2.210,13.02,11.03,8.027,35.029,34]octatriaconta-1,3(8),4,6,10,12,24(36),25,27(35),29(34),30,32,37-tridecaen-5-yl]methanol is OCc1ccc2c(c1)C1=C3c4cc(CO)ccc4Sc4ccc(cc43)OCCOCCOCCOc3ccc(c1c3)S2.
What is the InChIKey of [32-(hydroxymethyl)-14,17,20,23-tetraoxa-9,28-dithiaheptacyclo[22.10.2.210,13.02,11.03,8.027,35.029,34]octatriaconta-1,3(8),4,6,10,12,24(36),25,27(35),29(34),30,32,37-tridecaen-5-yl]methanol?
The InChIKey is ZNFXZCKQEBSCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30O6S2/c35-19-21-1-5-29-25(15-21)33-27-17-23(3-7-31(27)41-29)39-13-11-37-9-10-38-12-14-40-24-4-8-32-28(18-24)34(33)26-16-22(20-36)2-6-30(26)42-32/h1-8,15-18,35-36H,9-14,19-20H2.
What are the key properties of [32-(hydroxymethyl)-14,17,20,23-tetraoxa-9,28-dithiaheptacyclo[22.10.2.210,13.02,11.03,8.027,35.029,34]octatriaconta-1,3(8),4,6,10,12,24(36),25,27(35),29(34),30,32,37-tridecaen-5-yl]methanol?
[32-(hydroxymethyl)-14,17,20,23-tetraoxa-9,28-dithiaheptacyclo[22.10.2.210,13.02,11.03,8.027,35.029,34]octatriaconta-1,3(8),4,6,10,12,24(36),25,27(35),29(34),30,32,37-tridecaen-5-yl]methanol has a molecular weight of 598.74 g/mol, XLogP of 6.41, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [32-(hydroxymethyl)-14,17,20,23-tetraoxa-9,28-dithiaheptacyclo[22.10.2.210,13.02,11.03,8.027,35.029,34]octatriaconta-1,3(8),4,6,10,12,24(36),25,27(35),29(34),30,32,37-tridecaen-5-yl]methanol is sourced from PubChem (CID 24940077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).