3-hydroxy-2-[[19-[(3-hydroxy-4-oxopyran-2-yl)methyl]-10,13,16-trimethyl-1,4-dioxa-7,10,13,16,19-pentazacyclohenicos-7-yl]methyl]pyran-4-one

C29H47N5O8 — CID 46215216

IUPAC3-hydroxy-2-[[19-[(3-hydroxy-4-oxopyran-2-yl)methyl]-10,13,16-trimethyl-1,4-dioxa-7,10,13,16,19-pentazacyclohenicos-7-yl]methyl]pyran-4-one
SMILESCN1CCN(C)CCN(Cc2occc(=O)c2O)CCOCCOCCN(Cc2occc(=O)c2O)CCN(C)CC1
InChIInChI=1S/C29H47N5O8/c1-30-6-8-31(2)10-12-33(22-26-28(37)24(35)4-16-41-26)14-18-39-20-21-40-19-15-34(13-11-32(3)9-7-30)23-27-29(38)25(36)5-17-42-27/h4-5,16-17,37-38H,6-15,18-23H2,1-3H3
InChIKeyHGWVEZXIAKMBNF-UHFFFAOYSA-N
MW593.72 g/mol
LogP0.15
Rot. Bonds4

About 3-hydroxy-2-[[19-[(3-hydroxy-4-oxopyran-2-yl)methyl]-10,13,16-trimethyl-1,4-dioxa-7,10,13,16,19-pentazacyclohenicos-7-yl]methyl]pyran-4-one

3-hydroxy-2-[[19-[(3-hydroxy-4-oxopyran-2-yl)methyl]-10,13,16-trimethyl-1,4-dioxa-7,10,13,16,19-pentazacyclohenicos-7-yl]methyl]pyran-4-one (PubChem CID 46215216) has the molecular formula C29H47N5O8 and a molecular weight of 593.72 g/mol. Its IUPAC name is 3-hydroxy-2-[[19-[(3-hydroxy-4-oxopyran-2-yl)methyl]-10,13,16-trimethyl-1,4-dioxa-7,10,13,16,19-pentazacyclohenicos-7-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[19-[(3-hydroxy-4-oxopyran-2-yl)methyl]-10,13,16-trimethyl-1,4-dioxa-7,10,13,16,19-pentazacyclohenicos-7-yl]methyl]pyran-4-one
PubChem CID46215216
Molecular FormulaC29H47N5O8
Molecular Weight593.72 g/mol
Exact Mass593.34
IUPAC Name3-hydroxy-2-[[19-[(3-hydroxy-4-oxopyran-2-yl)methyl]-10,13,16-trimethyl-1,4-dioxa-7,10,13,16,19-pentazacyclohenicos-7-yl]methyl]pyran-4-one
SMILESCN1CCN(C)CCN(Cc2occc(=O)c2O)CCOCCOCCN(Cc2occc(=O)c2O)CCN(C)CC1
InChIInChI=1S/C29H47N5O8/c1-30-6-8-31(2)10-12-33(22-26-28(37)24(35)4-16-41-26)14-18-39-20-21-40-19-15-34(13-11-32(3)9-7-30)23-27-29(38)25(36)5-17-42-27/h4-5,16-17,37-38H,6-15,18-23H2,1-3H3
InChIKeyHGWVEZXIAKMBNF-UHFFFAOYSA-N
XLogP0.15
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 3-hydroxy-2-[[19-[(3-hydroxy-4-oxopyran-2-yl)methyl]-10,13,16-trimethyl-1,4-dioxa-7,10,13,16,19-pentazacyclohenicos-7-yl]methyl]pyran-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[19-[(3-hydroxy-4-oxopyran-2-yl)methyl]-10,13,16-trimethyl-1,4-dioxa-7,10,13,16,19-pentazacyclohenicos-7-yl]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-2-[[19-[(3-hydroxy-4-oxopyran-2-yl)methyl]-10,13,16-trimethyl-1,4-dioxa-7,10,13,16,19-pentazacyclohenicos-7-yl]methyl]pyran-4-one (CID 46215216) is 3-hydroxy-2-[[19-[(3-hydroxy-4-oxopyran-2-yl)methyl]-10,13,16-trimethyl-1,4-dioxa-7,10,13,16,19-pentazacyclohenicos-7-yl]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[19-[(3-hydroxy-4-oxopyran-2-yl)methyl]-10,13,16-trimethyl-1,4-dioxa-7,10,13,16,19-pentazacyclohenicos-7-yl]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[19-[(3-hydroxy-4-oxopyran-2-yl)methyl]-10,13,16-trimethyl-1,4-dioxa-7,10,13,16,19-pentazacyclohenicos-7-yl]methyl]pyran-4-one is CN1CCN(C)CCN(Cc2occc(=O)c2O)CCOCCOCCN(Cc2occc(=O)c2O)CCN(C)CC1.
What is the InChIKey of 3-hydroxy-2-[[19-[(3-hydroxy-4-oxopyran-2-yl)methyl]-10,13,16-trimethyl-1,4-dioxa-7,10,13,16,19-pentazacyclohenicos-7-yl]methyl]pyran-4-one?
The InChIKey is HGWVEZXIAKMBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N5O8/c1-30-6-8-31(2)10-12-33(22-26-28(37)24(35)4-16-41-26)14-18-39-20-21-40-19-15-34(13-11-32(3)9-7-30)23-27-29(38)25(36)5-17-42-27/h4-5,16-17,37-38H,6-15,18-23H2,1-3H3.
What are the key properties of 3-hydroxy-2-[[19-[(3-hydroxy-4-oxopyran-2-yl)methyl]-10,13,16-trimethyl-1,4-dioxa-7,10,13,16,19-pentazacyclohenicos-7-yl]methyl]pyran-4-one?
3-hydroxy-2-[[19-[(3-hydroxy-4-oxopyran-2-yl)methyl]-10,13,16-trimethyl-1,4-dioxa-7,10,13,16,19-pentazacyclohenicos-7-yl]methyl]pyran-4-one has a molecular weight of 593.72 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[19-[(3-hydroxy-4-oxopyran-2-yl)methyl]-10,13,16-trimethyl-1,4-dioxa-7,10,13,16,19-pentazacyclohenicos-7-yl]methyl]pyran-4-one is sourced from PubChem (CID 46215216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).