(4S,5R)-18-hydroxy-16-[2-(1H-imidazol-2-ylmethylamino)ethoxy]-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone

C25H31N3O7 — CID 91032267

IUPAC(4S,5R)-18-hydroxy-16-[2-(1H-imidazol-2-ylmethylamino)ethoxy]-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
SMILESC[C@@H]1CCC(=O)C(=O)C(=O)CCCc2cc(OCCNCc3ncc[nH]3)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C25H31N3O7/c1-15-6-7-20(30)24(32)19(29)5-3-4-17-12-18(13-21(31)23(17)25(33)35-16(15)2)34-11-10-26-14-22-27-8-9-28-22/h8-9,12-13,15-16,26,31H,3-7,10-11,14H2,1-2H3,(H,27,28)/t15-,16+/m1/s1
InChIKeySSOMZQKWEUBYEB-CVEARBPZSA-N
MW485.54 g/mol
LogP2.29
Rot. Bonds6

About (4S,5R)-18-hydroxy-16-[2-(1H-imidazol-2-ylmethylamino)ethoxy]-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone

(4S,5R)-18-hydroxy-16-[2-(1H-imidazol-2-ylmethylamino)ethoxy]-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone (PubChem CID 91032267) has the molecular formula C25H31N3O7 and a molecular weight of 485.54 g/mol. Its IUPAC name is (4S,5R)-18-hydroxy-16-[2-(1H-imidazol-2-ylmethylamino)ethoxy]-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone.

Molecular Properties

Compound Name(4S,5R)-18-hydroxy-16-[2-(1H-imidazol-2-ylmethylamino)ethoxy]-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
PubChem CID91032267
Molecular FormulaC25H31N3O7
Molecular Weight485.54 g/mol
Exact Mass485.22
IUPAC Name(4S,5R)-18-hydroxy-16-[2-(1H-imidazol-2-ylmethylamino)ethoxy]-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
SMILESC[C@@H]1CCC(=O)C(=O)C(=O)CCCc2cc(OCCNCc3ncc[nH]3)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C25H31N3O7/c1-15-6-7-20(30)24(32)19(29)5-3-4-17-12-18(13-21(31)23(17)25(33)35-16(15)2)34-11-10-26-14-22-27-8-9-28-22/h8-9,12-13,15-16,26,31H,3-7,10-11,14H2,1-2H3,(H,27,28)/t15-,16+/m1/s1
InChIKeySSOMZQKWEUBYEB-CVEARBPZSA-N
XLogP2.29
TPSA147.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-18-hydroxy-15,16-dimethoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91006230
(4S,5R)-15-bromo-18-hydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 90763490
(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-[4-(1H-imidazol-2-yl)butoxy]-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58304964
(4S,5S)-21-hydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-2,8,9,10-tetrone
CID 91564569
(4S)-18-hydroxy-7-iodo-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 90732185
N-(1H-imidazol-2-ylmethyl)-2-(oxolan-2-ylmethoxy)ethanamine
CID 115629596
(4S)-6-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91323550
3-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]prop-2-ynyl N-methylcarbamate
CID 91065137
N-[4-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]but-3-ynyl]methanesulfonamide
CID 91301900
3-[6-[6-(1H-imidazol-2-ylmethylamino)hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156792169
(4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
CID 67884861
N-(1H-imidazol-2-ylmethyl)-4-(2-methoxyethoxy)butan-1-amine
CID 115608422

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-18-hydroxy-16-[2-(1H-imidazol-2-ylmethylamino)ethoxy]-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The IUPAC name of (4S,5R)-18-hydroxy-16-[2-(1H-imidazol-2-ylmethylamino)ethoxy]-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone (CID 91032267) is (4S,5R)-18-hydroxy-16-[2-(1H-imidazol-2-ylmethylamino)ethoxy]-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone.
What is the SMILES notation for (4S,5R)-18-hydroxy-16-[2-(1H-imidazol-2-ylmethylamino)ethoxy]-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The canonical SMILES for (4S,5R)-18-hydroxy-16-[2-(1H-imidazol-2-ylmethylamino)ethoxy]-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone is C[C@@H]1CCC(=O)C(=O)C(=O)CCCc2cc(OCCNCc3ncc[nH]3)cc(O)c2C(=O)O[C@H]1C.
What is the InChIKey of (4S,5R)-18-hydroxy-16-[2-(1H-imidazol-2-ylmethylamino)ethoxy]-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The InChIKey is SSOMZQKWEUBYEB-CVEARBPZSA-N. The full InChI is InChI=1S/C25H31N3O7/c1-15-6-7-20(30)24(32)19(29)5-3-4-17-12-18(13-21(31)23(17)25(33)35-16(15)2)34-11-10-26-14-22-27-8-9-28-22/h8-9,12-13,15-16,26,31H,3-7,10-11,14H2,1-2H3,(H,27,28)/t15-,16+/m1/s1.
What are the key properties of (4S,5R)-18-hydroxy-16-[2-(1H-imidazol-2-ylmethylamino)ethoxy]-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
(4S,5R)-18-hydroxy-16-[2-(1H-imidazol-2-ylmethylamino)ethoxy]-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone has a molecular weight of 485.54 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-18-hydroxy-16-[2-(1H-imidazol-2-ylmethylamino)ethoxy]-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone is sourced from PubChem (CID 91032267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).