(1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(1-methylimidazol-2-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C27H42N2O5 — CID 88937396

IUPAC(1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(1-methylimidazol-2-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC/C(=C\c1nccn1C)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1
InChIInChI=1S/C27H42N2O5/c1-17-9-8-11-27(6)21(34-27)16-20(18(2)15-22-28-13-14-29(22)7)33-23(30)10-12-26(4,5)25(32)19(3)24(17)31/h13-15,17,19-21,24,31H,8-12,16H2,1-7H3/b18-15+/t17-,19+,20-,21-,24-,27+/m0/s1
InChIKeyGHWCIQUWYQQYMJ-ZBSJOSOWSA-N
MW474.64 g/mol
LogP4.48
Rot. Bonds2

About (1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(1-methylimidazol-2-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(1-methylimidazol-2-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 88937396) has the molecular formula C27H42N2O5 and a molecular weight of 474.64 g/mol. Its IUPAC name is (1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(1-methylimidazol-2-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(1-methylimidazol-2-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID88937396
Molecular FormulaC27H42N2O5
Molecular Weight474.64 g/mol
Exact Mass474.31
IUPAC Name(1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(1-methylimidazol-2-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC/C(=C\c1nccn1C)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1
InChIInChI=1S/C27H42N2O5/c1-17-9-8-11-27(6)21(34-27)16-20(18(2)15-22-28-13-14-29(22)7)33-23(30)10-12-26(4,5)25(32)19(3)24(17)31/h13-15,17,19-21,24,31H,8-12,16H2,1-7H3/b18-15+/t17-,19+,20-,21-,24-,27+/m0/s1
InChIKeyGHWCIQUWYQQYMJ-ZBSJOSOWSA-N
XLogP4.48
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(1-methylimidazol-2-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Related Compounds

(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(1-methylimidazol-2-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 91070349
(1S,3S,10R,11S,12S,16R)-3-[(E)-1-[1-(4-amino-2-fluorophenyl)pyrazol-3-yl]prop-1-en-2-yl]-11-hydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 137432804
(3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 89387780
(5S,6S,7R,14S)-6-hydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-oxa-1,17-diazabicyclo[14.3.0]nonadeca-16,18-diene-8,12-dione
CID 70830453
2-(trimethyl-λ4-sulfanyl)ethyl N-[2-[5-[(E)-2-[(1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate
CID 137432732
(1S,3S,7S,10R,11S,12S,16S)-3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 58542604
(1R,3S,7S,10R,11S,12S,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 91546577
(1S,7S,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59131072
(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 125463313
(1S,3S,7S,10R,11S,12S,16R)-3-[1-(5-chloro-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 91089545
(16R)-11-hydroxy-8,8,10,12,16,17-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.1]octadecane-5,9-dione
CID 142225308
(7R,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
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Frequently Asked Questions

What is the IUPAC name of (1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(1-methylimidazol-2-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(1-methylimidazol-2-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 88937396) is (1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(1-methylimidazol-2-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(1-methylimidazol-2-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(1-methylimidazol-2-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is C/C(=C\c1nccn1C)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1.
What is the InChIKey of (1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(1-methylimidazol-2-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is GHWCIQUWYQQYMJ-ZBSJOSOWSA-N. The full InChI is InChI=1S/C27H42N2O5/c1-17-9-8-11-27(6)21(34-27)16-20(18(2)15-22-28-13-14-29(22)7)33-23(30)10-12-26(4,5)25(32)19(3)24(17)31/h13-15,17,19-21,24,31H,8-12,16H2,1-7H3/b18-15+/t17-,19+,20-,21-,24-,27+/m0/s1.
What are the key properties of (1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(1-methylimidazol-2-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(1-methylimidazol-2-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 474.64 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(1-methylimidazol-2-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 88937396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).