16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one

C25H27N3O5 — CID 58034275

IUPAC16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one
SMILESCC(C)N(C)CCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C25H27N3O5/c1-14(2)27(3)4-5-28-24-19-8-22-23(33-13-32-22)9-21(19)26-10-20(24)17-6-15(11-29)16(12-30)7-18(17)25(28)31/h6-10,14,29-30H,4-5,11-13H2,1-3H3
InChIKeyZVNOMCYJHAZULF-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.76
Rot. Bonds6

About 16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one

16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one (PubChem CID 58034275) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one.

Molecular Properties

Compound Name16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one
PubChem CID58034275
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one
SMILESCC(C)N(C)CCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C25H27N3O5/c1-14(2)27(3)4-5-28-24-19-8-22-23(33-13-32-22)9-21(19)26-10-20(24)17-6-15(11-29)16(12-30)7-18(17)25(28)31/h6-10,14,29-30H,4-5,11-13H2,1-3H3
InChIKeyZVNOMCYJHAZULF-UHFFFAOYSA-N
XLogP2.76
TPSA97.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one?
The IUPAC name of 16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one (CID 58034275) is 16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one.
What is the SMILES notation for 16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one?
The canonical SMILES for 16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one is CC(C)N(C)CCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.
What is the InChIKey of 16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one?
The InChIKey is ZVNOMCYJHAZULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-14(2)27(3)4-5-28-24-19-8-22-23(33-13-32-22)9-21(19)26-10-20(24)17-6-15(11-29)16(12-30)7-18(17)25(28)31/h6-10,14,29-30H,4-5,11-13H2,1-3H3.
What are the key properties of 16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one?
16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one has a molecular weight of 449.51 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one is sourced from PubChem (CID 58034275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).