4-[(4S,10S)-10,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),5,12,14,16-pentaen-15-yl]butyl N-methylcarbamate

C24H31NO7 — CID 90778201

IUPAC4-[(4S,10S)-10,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),5,12,14,16-pentaen-15-yl]butyl N-methylcarbamate
SMILESCNC(=O)OCCCCc1ccc(O)c2c1C=CC[C@H](O)CC(=O)CC=C[C@H](C)OC2=O
InChIInChI=1S/C24H31NO7/c1-16-7-5-9-18(26)15-19(27)10-6-11-20-17(8-3-4-14-31-24(30)25-2)12-13-21(28)22(20)23(29)32-16/h5-7,11-13,16,19,27-28H,3-4,8-10,14-15H2,1-2H3,(H,25,30)/t16-,19-/m0/s1
InChIKeyCGQVNJBGPWEVER-LPHOPBHVSA-N
MW445.51 g/mol
LogP3.30
Rot. Bonds5

About 4-[(4S,10S)-10,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),5,12,14,16-pentaen-15-yl]butyl N-methylcarbamate

4-[(4S,10S)-10,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),5,12,14,16-pentaen-15-yl]butyl N-methylcarbamate (PubChem CID 90778201) has the molecular formula C24H31NO7 and a molecular weight of 445.51 g/mol. Its IUPAC name is 4-[(4S,10S)-10,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),5,12,14,16-pentaen-15-yl]butyl N-methylcarbamate.

Molecular Properties

Compound Name4-[(4S,10S)-10,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),5,12,14,16-pentaen-15-yl]butyl N-methylcarbamate
PubChem CID90778201
Molecular FormulaC24H31NO7
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Name4-[(4S,10S)-10,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),5,12,14,16-pentaen-15-yl]butyl N-methylcarbamate
SMILESCNC(=O)OCCCCc1ccc(O)c2c1C=CC[C@H](O)CC(=O)CC=C[C@H](C)OC2=O
InChIInChI=1S/C24H31NO7/c1-16-7-5-9-18(26)15-19(27)10-6-11-20-17(8-3-4-14-31-24(30)25-2)12-13-21(28)22(20)23(29)32-16/h5-7,11-13,16,19,27-28H,3-4,8-10,14-15H2,1-2H3,(H,25,30)/t16-,19-/m0/s1
InChIKeyCGQVNJBGPWEVER-LPHOPBHVSA-N
XLogP3.30
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S,10S)-10,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),5,12,14,16-pentaen-15-yl]butyl N-methylcarbamate?
The IUPAC name of 4-[(4S,10S)-10,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),5,12,14,16-pentaen-15-yl]butyl N-methylcarbamate (CID 90778201) is 4-[(4S,10S)-10,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),5,12,14,16-pentaen-15-yl]butyl N-methylcarbamate.
What is the SMILES notation for 4-[(4S,10S)-10,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),5,12,14,16-pentaen-15-yl]butyl N-methylcarbamate?
The canonical SMILES for 4-[(4S,10S)-10,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),5,12,14,16-pentaen-15-yl]butyl N-methylcarbamate is CNC(=O)OCCCCc1ccc(O)c2c1C=CC[C@H](O)CC(=O)CC=C[C@H](C)OC2=O.
What is the InChIKey of 4-[(4S,10S)-10,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),5,12,14,16-pentaen-15-yl]butyl N-methylcarbamate?
The InChIKey is CGQVNJBGPWEVER-LPHOPBHVSA-N. The full InChI is InChI=1S/C24H31NO7/c1-16-7-5-9-18(26)15-19(27)10-6-11-20-17(8-3-4-14-31-24(30)25-2)12-13-21(28)22(20)23(29)32-16/h5-7,11-13,16,19,27-28H,3-4,8-10,14-15H2,1-2H3,(H,25,30)/t16-,19-/m0/s1.
What are the key properties of 4-[(4S,10S)-10,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),5,12,14,16-pentaen-15-yl]butyl N-methylcarbamate?
4-[(4S,10S)-10,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),5,12,14,16-pentaen-15-yl]butyl N-methylcarbamate has a molecular weight of 445.51 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,10S)-10,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),5,12,14,16-pentaen-15-yl]butyl N-methylcarbamate is sourced from PubChem (CID 90778201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).