2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-4-yl-1,2,4-triazol-1-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione

C33H48N4O7S — CID 142660642

IUPAC2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-4-yl-1,2,4-triazol-1-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
SMILESCCC1OC(=O)C(C)C(O)C(C)CC(C)(OC)CC(C)C(=O)C(C)C2C(SCCn3cnc(-c4ccncc4)n3)C(=O)OC12C
InChIInChI=1S/C33H48N4O7S/c1-9-24-33(7)25(28(31(41)44-33)45-15-14-37-18-35-29(36-37)23-10-12-34-13-11-23)21(4)26(38)19(2)16-32(6,42-8)17-20(3)27(39)22(5)30(40)43-24/h10-13,18-22,24-25,27-28,39H,9,14-17H2,1-8H3
InChIKeyPVBCIDIDGKXHTI-UHFFFAOYSA-N
MW644.84 g/mol
LogP4.37
Rot. Bonds7

About 2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-4-yl-1,2,4-triazol-1-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione

2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-4-yl-1,2,4-triazol-1-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 142660642) has the molecular formula C33H48N4O7S and a molecular weight of 644.84 g/mol. Its IUPAC name is 2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-4-yl-1,2,4-triazol-1-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione.

Molecular Properties

Compound Name2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-4-yl-1,2,4-triazol-1-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
PubChem CID142660642
Molecular FormulaC33H48N4O7S
Molecular Weight644.84 g/mol
Exact Mass644.32
IUPAC Name2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-4-yl-1,2,4-triazol-1-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
SMILESCCC1OC(=O)C(C)C(O)C(C)CC(C)(OC)CC(C)C(=O)C(C)C2C(SCCn3cnc(-c4ccncc4)n3)C(=O)OC12C
InChIInChI=1S/C33H48N4O7S/c1-9-24-33(7)25(28(31(41)44-33)45-15-14-37-18-35-29(36-37)23-10-12-34-13-11-23)21(4)26(38)19(2)16-32(6,42-8)17-20(3)27(39)22(5)30(40)43-24/h10-13,18-22,24-25,27-28,39H,9,14-17H2,1-8H3
InChIKeyPVBCIDIDGKXHTI-UHFFFAOYSA-N
XLogP4.37
TPSA142.73 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.84
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-4-yl-1,2,4-triazol-1-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-4-yl-1,2,4-triazol-1-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?
The IUPAC name of 2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-4-yl-1,2,4-triazol-1-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 142660642) is 2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-4-yl-1,2,4-triazol-1-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione.
What is the SMILES notation for 2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-4-yl-1,2,4-triazol-1-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?
The canonical SMILES for 2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-4-yl-1,2,4-triazol-1-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione is CCC1OC(=O)C(C)C(O)C(C)CC(C)(OC)CC(C)C(=O)C(C)C2C(SCCn3cnc(-c4ccncc4)n3)C(=O)OC12C.
What is the InChIKey of 2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-4-yl-1,2,4-triazol-1-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?
The InChIKey is PVBCIDIDGKXHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O7S/c1-9-24-33(7)25(28(31(41)44-33)45-15-14-37-18-35-29(36-37)23-10-12-34-13-11-23)21(4)26(38)19(2)16-32(6,42-8)17-20(3)27(39)22(5)30(40)43-24/h10-13,18-22,24-25,27-28,39H,9,14-17H2,1-8H3.
What are the key properties of 2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-4-yl-1,2,4-triazol-1-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?
2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-4-yl-1,2,4-triazol-1-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione has a molecular weight of 644.84 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-4-yl-1,2,4-triazol-1-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 142660642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).