N-[2-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide

C23H29NO8 — CID 59466987

IUPACN-[2-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide
SMILESCC(=O)NCCOc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H](C)[C@H](C)OC2=O
InChIInChI=1S/C23H29NO8/c1-13-7-8-19(27)22(29)18(26)6-4-5-16-11-17(31-10-9-24-15(3)25)12-20(28)21(16)23(30)32-14(13)2/h4-5,7-8,11-14,18,22,26,28-29H,6,9-10H2,1-3H3,(H,24,25)/b5-4+,8-7-/t13-,14-,18-,22-/m0/s1
InChIKeyMCZYDRMJGGIENC-SYEMALLDSA-N
MW447.48 g/mol
LogP1.35
Rot. Bonds4

About N-[2-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide

N-[2-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide (PubChem CID 59466987) has the molecular formula C23H29NO8 and a molecular weight of 447.48 g/mol. Its IUPAC name is N-[2-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide
PubChem CID59466987
Molecular FormulaC23H29NO8
Molecular Weight447.48 g/mol
Exact Mass447.19
IUPAC NameN-[2-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide
SMILESCC(=O)NCCOc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H](C)[C@H](C)OC2=O
InChIInChI=1S/C23H29NO8/c1-13-7-8-19(27)22(29)18(26)6-4-5-16-11-17(31-10-9-24-15(3)25)12-20(28)21(16)23(30)32-14(13)2/h4-5,7-8,11-14,18,22,26,28-29H,6,9-10H2,1-3H3,(H,24,25)/b5-4+,8-7-/t13-,14-,18-,22-/m0/s1
InChIKeyMCZYDRMJGGIENC-SYEMALLDSA-N
XLogP1.35
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide?
The IUPAC name of N-[2-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide (CID 59466987) is N-[2-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide.
What is the SMILES notation for N-[2-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide?
The canonical SMILES for N-[2-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide is CC(=O)NCCOc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H](C)[C@H](C)OC2=O.
What is the InChIKey of N-[2-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide?
The InChIKey is MCZYDRMJGGIENC-SYEMALLDSA-N. The full InChI is InChI=1S/C23H29NO8/c1-13-7-8-19(27)22(29)18(26)6-4-5-16-11-17(31-10-9-24-15(3)25)12-20(28)21(16)23(30)32-14(13)2/h4-5,7-8,11-14,18,22,26,28-29H,6,9-10H2,1-3H3,(H,24,25)/b5-4+,8-7-/t13-,14-,18-,22-/m0/s1.
What are the key properties of N-[2-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide?
N-[2-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide has a molecular weight of 447.48 g/mol, XLogP of 1.35, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide is sourced from PubChem (CID 59466987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).