(7S,11S,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-(2-methyl-1,3-benzoxazol-5-yl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione

C29H39NO7 — CID 59732555

IUPAC(7S,11S,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-(2-methyl-1,3-benzoxazol-5-yl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione
SMILESCc1nc2cc([C@@H]3CC4OC4(C)CC4CC4[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2o1
InChIInChI=1S/C29H39NO7/c1-14-19-9-18(19)13-29(6)24(37-29)11-22(17-7-8-21-20(10-17)30-16(3)35-21)36-25(32)12-23(31)28(4,5)27(34)15(2)26(14)33/h7-8,10,14-15,18-19,22-24,26,31,33H,9,11-13H2,1-6H3/t14-,15+,18?,19?,22-,23-,24?,26-,29?/m0/s1
InChIKeyDJGVOOSNVVCZNK-WPUAGEQUSA-N
MW513.63 g/mol
LogP4.29
Rot. Bonds1

About (7S,11S,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-(2-methyl-1,3-benzoxazol-5-yl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione

(7S,11S,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-(2-methyl-1,3-benzoxazol-5-yl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione (PubChem CID 59732555) has the molecular formula C29H39NO7 and a molecular weight of 513.63 g/mol. Its IUPAC name is (7S,11S,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-(2-methyl-1,3-benzoxazol-5-yl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione.

Molecular Properties

Compound Name(7S,11S,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-(2-methyl-1,3-benzoxazol-5-yl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione
PubChem CID59732555
Molecular FormulaC29H39NO7
Molecular Weight513.63 g/mol
Exact Mass513.27
IUPAC Name(7S,11S,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-(2-methyl-1,3-benzoxazol-5-yl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione
SMILESCc1nc2cc([C@@H]3CC4OC4(C)CC4CC4[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2o1
InChIInChI=1S/C29H39NO7/c1-14-19-9-18(19)13-29(6)24(37-29)11-22(17-7-8-21-20(10-17)30-16(3)35-21)36-25(32)12-23(31)28(4,5)27(34)15(2)26(14)33/h7-8,10,14-15,18-19,22-24,26,31,33H,9,11-13H2,1-6H3/t14-,15+,18?,19?,22-,23-,24?,26-,29?/m0/s1
InChIKeyDJGVOOSNVVCZNK-WPUAGEQUSA-N
XLogP4.29
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.63
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (7S,11S,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-(2-methyl-1,3-benzoxazol-5-yl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,11S,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-(2-methyl-1,3-benzoxazol-5-yl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione?
The IUPAC name of (7S,11S,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-(2-methyl-1,3-benzoxazol-5-yl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione (CID 59732555) is (7S,11S,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-(2-methyl-1,3-benzoxazol-5-yl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione.
What is the SMILES notation for (7S,11S,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-(2-methyl-1,3-benzoxazol-5-yl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione?
The canonical SMILES for (7S,11S,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-(2-methyl-1,3-benzoxazol-5-yl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione is Cc1nc2cc([C@@H]3CC4OC4(C)CC4CC4[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2o1.
What is the InChIKey of (7S,11S,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-(2-methyl-1,3-benzoxazol-5-yl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione?
The InChIKey is DJGVOOSNVVCZNK-WPUAGEQUSA-N. The full InChI is InChI=1S/C29H39NO7/c1-14-19-9-18(19)13-29(6)24(37-29)11-22(17-7-8-21-20(10-17)30-16(3)35-21)36-25(32)12-23(31)28(4,5)27(34)15(2)26(14)33/h7-8,10,14-15,18-19,22-24,26,31,33H,9,11-13H2,1-6H3/t14-,15+,18?,19?,22-,23-,24?,26-,29?/m0/s1.
What are the key properties of (7S,11S,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-(2-methyl-1,3-benzoxazol-5-yl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione?
(7S,11S,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-(2-methyl-1,3-benzoxazol-5-yl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione has a molecular weight of 513.63 g/mol, XLogP of 4.29, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11S,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-(2-methyl-1,3-benzoxazol-5-yl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione is sourced from PubChem (CID 59732555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).