(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

C26H32N2O7 — CID 58304964

IUPAC(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
SMILESC[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(OCCCCc3ncc[nH]3)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C26H32N2O7/c1-16-9-10-21(30)25(32)20(29)7-5-6-18-14-19(15-22(31)24(18)26(33)35-17(16)2)34-13-4-3-8-23-27-11-12-28-23/h5-6,9-12,14-17,20,25,29,31-32H,3-4,7-8,13H2,1-2H3,(H,27,28)/b6-5+,10-9-/t16-,17+,20+,25+/m1/s1
InChIKeyDVUVBXGAPQDXEF-SEJQHQNESA-N
MW484.55 g/mol
LogP2.96
Rot. Bonds6

About (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

(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 (PubChem CID 58304964) has the molecular formula C26H32N2O7 and a molecular weight of 484.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58304964
Molecular FormulaC26H32N2O7
Molecular Weight484.55 g/mol
Exact Mass484.22
IUPAC Name(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
SMILESC[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(OCCCCc3ncc[nH]3)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C26H32N2O7/c1-16-9-10-21(30)25(32)20(29)7-5-6-18-14-19(15-22(31)24(18)26(33)35-17(16)2)34-13-4-3-8-23-27-11-12-28-23/h5-6,9-12,14-17,20,25,29,31-32H,3-4,7-8,13H2,1-2H3,(H,27,28)/b6-5+,10-9-/t16-,17+,20+,25+/m1/s1
InChIKeyDVUVBXGAPQDXEF-SEJQHQNESA-N
XLogP2.96
TPSA141.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(4S,5R,6Z,9S,10S,12E)-16-[2-(dimethylamino)ethoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 46888689
(4S,5S,6Z,9S,10S,12E)-16-(2-azidoethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58304852
(4S,5R,6Z,12E)-9,10,18-trihydroxy-16-(2-imidazol-1-ylethoxy)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 59467250
N-ethyl-N'-methyl-N-[2-[[(4S,5R,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]methanimidamide
CID 143015459
(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58750273
CID 160908593
CID 160908593
(5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58304385
(6Z,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 126636332
(4R,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58305037
(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-5,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 46882829
(6Z,12Z)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 166815257
methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-18-(2-methoxy-2-oxoethoxy)-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]acetate
CID 173478198

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(OCCCCc3ncc[nH]3)cc(O)c2C(=O)O[C@H]1C.
What is the InChIKey of (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?
The InChIKey is DVUVBXGAPQDXEF-SEJQHQNESA-N. The full InChI is InChI=1S/C26H32N2O7/c1-16-9-10-21(30)25(32)20(29)7-5-6-18-14-19(15-22(31)24(18)26(33)35-17(16)2)34-13-4-3-8-23-27-11-12-28-23/h5-6,9-12,14-17,20,25,29,31-32H,3-4,7-8,13H2,1-2H3,(H,27,28)/b6-5+,10-9-/t16-,17+,20+,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 484.55 g/mol, XLogP of 2.96, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58304964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).