20-[6-(2-hydroxyethoxy)hexyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione

C27H29NO8 — CID 163819115

IUPAC20-[6-(2-hydroxyethoxy)hexyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione
SMILESO=C1c2cc3c(cc2-c2c1c1cc(CO)c(CO)cc1c(=O)n2CCCCCCOCCO)OCO3
InChIInChI=1S/C27H29NO8/c29-6-8-34-7-4-2-1-3-5-28-25-19-11-22-23(36-15-35-22)12-20(19)26(32)24(25)18-9-16(13-30)17(14-31)10-21(18)27(28)33/h9-12,29-31H,1-8,13-15H2
InChIKeyKZKMEHXKFPFZDQ-UHFFFAOYSA-N
MW495.53 g/mol
LogP2.50
Rot. Bonds11

About 20-[6-(2-hydroxyethoxy)hexyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione

20-[6-(2-hydroxyethoxy)hexyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione (PubChem CID 163819115) has the molecular formula C27H29NO8 and a molecular weight of 495.53 g/mol. Its IUPAC name is 20-[6-(2-hydroxyethoxy)hexyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione.

Molecular Properties

Compound Name20-[6-(2-hydroxyethoxy)hexyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione
PubChem CID163819115
Molecular FormulaC27H29NO8
Molecular Weight495.53 g/mol
Exact Mass495.19
IUPAC Name20-[6-(2-hydroxyethoxy)hexyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione
SMILESO=C1c2cc3c(cc2-c2c1c1cc(CO)c(CO)cc1c(=O)n2CCCCCCOCCO)OCO3
InChIInChI=1S/C27H29NO8/c29-6-8-34-7-4-2-1-3-5-28-25-19-11-22-23(36-15-35-22)12-20(19)26(32)24(25)18-9-16(13-30)17(14-31)10-21(18)27(28)33/h9-12,29-31H,1-8,13-15H2
InChIKeyKZKMEHXKFPFZDQ-UHFFFAOYSA-N
XLogP2.50
TPSA127.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 20-[6-(2-hydroxyethoxy)hexyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione?
The IUPAC name of 20-[6-(2-hydroxyethoxy)hexyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione (CID 163819115) is 20-[6-(2-hydroxyethoxy)hexyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione.
What is the SMILES notation for 20-[6-(2-hydroxyethoxy)hexyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione?
The canonical SMILES for 20-[6-(2-hydroxyethoxy)hexyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione is O=C1c2cc3c(cc2-c2c1c1cc(CO)c(CO)cc1c(=O)n2CCCCCCOCCO)OCO3.
What is the InChIKey of 20-[6-(2-hydroxyethoxy)hexyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione?
The InChIKey is KZKMEHXKFPFZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO8/c29-6-8-34-7-4-2-1-3-5-28-25-19-11-22-23(36-15-35-22)12-20(19)26(32)24(25)18-9-16(13-30)17(14-31)10-21(18)27(28)33/h9-12,29-31H,1-8,13-15H2.
What are the key properties of 20-[6-(2-hydroxyethoxy)hexyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione?
20-[6-(2-hydroxyethoxy)hexyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione has a molecular weight of 495.53 g/mol, XLogP of 2.50, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[6-(2-hydroxyethoxy)hexyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione is sourced from PubChem (CID 163819115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).