(3Z,6S,10S,13R,14S,15S)-10,14-dihydroxy-3,11,11,13,15-pentamethyl-6-(2-methyl-1,3-benzoxazol-5-yl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione

C28H38N2O6 — CID 59732510

IUPAC(3Z,6S,10S,13R,14S,15S)-10,14-dihydroxy-3,11,11,13,15-pentamethyl-6-(2-methyl-1,3-benzoxazol-5-yl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione
SMILESC/C1=C/C[C@@H](c2ccc3oc(C)nc3c2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C2NC2C1
InChIInChI=1S/C28H38N2O6/c1-14-7-9-21(18-8-10-22-19(12-18)29-17(4)35-22)36-24(32)13-23(31)28(5,6)27(34)16(3)26(33)15(2)25-20(11-14)30-25/h7-8,10,12,15-16,20-21,23,25-26,30-31,33H,9,11,13H2,1-6H3/b14-7-/t15-,16+,20?,21-,23-,25?,26-/m0/s1
InChIKeyXYIBWEUJUHAAIL-YDZIIATHSA-N
MW498.62 g/mol
LogP3.78
Rot. Bonds1

About (3Z,6S,10S,13R,14S,15S)-10,14-dihydroxy-3,11,11,13,15-pentamethyl-6-(2-methyl-1,3-benzoxazol-5-yl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione

(3Z,6S,10S,13R,14S,15S)-10,14-dihydroxy-3,11,11,13,15-pentamethyl-6-(2-methyl-1,3-benzoxazol-5-yl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione (PubChem CID 59732510) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is (3Z,6S,10S,13R,14S,15S)-10,14-dihydroxy-3,11,11,13,15-pentamethyl-6-(2-methyl-1,3-benzoxazol-5-yl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione.

Molecular Properties

Compound Name(3Z,6S,10S,13R,14S,15S)-10,14-dihydroxy-3,11,11,13,15-pentamethyl-6-(2-methyl-1,3-benzoxazol-5-yl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione
PubChem CID59732510
Molecular FormulaC28H38N2O6
Molecular Weight498.62 g/mol
Exact Mass498.27
IUPAC Name(3Z,6S,10S,13R,14S,15S)-10,14-dihydroxy-3,11,11,13,15-pentamethyl-6-(2-methyl-1,3-benzoxazol-5-yl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione
SMILESC/C1=C/C[C@@H](c2ccc3oc(C)nc3c2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C2NC2C1
InChIInChI=1S/C28H38N2O6/c1-14-7-9-21(18-8-10-22-19(12-18)29-17(4)35-22)36-24(32)13-23(31)28(5,6)27(34)16(3)26(33)15(2)25-20(11-14)30-25/h7-8,10,12,15-16,20-21,23,25-26,30-31,33H,9,11,13H2,1-6H3/b14-7-/t15-,16+,20?,21-,23-,25?,26-/m0/s1
InChIKeyXYIBWEUJUHAAIL-YDZIIATHSA-N
XLogP3.78
TPSA131.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3Z,6S,10S,13R,14S,15S)-10,14-dihydroxy-3,11,11,13,15-pentamethyl-6-(2-methyl-1,3-benzoxazol-5-yl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione with MolForge

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Related Compounds

(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
(4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 67546379
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 11691994
(13Z)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
CID 20817565
(4S,7S,8S,9S,13Z,16S)-16-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 135756069
(4S,7R,8S,9S,13E,16S)-16-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 173080854
(4S,7R,8S,9S,13E,16S)-7-but-3-enyl-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 173113727
(7R,9S,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 142001516
(5S,9S,11Z,16R,17S,18R)-18-[(Z)-but-2-enyl]-5,17-dihydroxy-12,16-dimethyl-9-(2-methyl-1,3-benzoxazol-5-yl)-8,15-dioxaspiro[3.15]nonadec-11-ene-7,19-dione
CID 10302374
(1S,3S,7S,10R,11S,12S,16R)-10-butyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 10143730
(7R,9S,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzoxazol-6-yl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 142001555
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 11156611

Frequently Asked Questions

What is the IUPAC name of (3Z,6S,10S,13R,14S,15S)-10,14-dihydroxy-3,11,11,13,15-pentamethyl-6-(2-methyl-1,3-benzoxazol-5-yl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione?
The IUPAC name of (3Z,6S,10S,13R,14S,15S)-10,14-dihydroxy-3,11,11,13,15-pentamethyl-6-(2-methyl-1,3-benzoxazol-5-yl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione (CID 59732510) is (3Z,6S,10S,13R,14S,15S)-10,14-dihydroxy-3,11,11,13,15-pentamethyl-6-(2-methyl-1,3-benzoxazol-5-yl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione.
What is the SMILES notation for (3Z,6S,10S,13R,14S,15S)-10,14-dihydroxy-3,11,11,13,15-pentamethyl-6-(2-methyl-1,3-benzoxazol-5-yl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione?
The canonical SMILES for (3Z,6S,10S,13R,14S,15S)-10,14-dihydroxy-3,11,11,13,15-pentamethyl-6-(2-methyl-1,3-benzoxazol-5-yl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione is C/C1=C/C[C@@H](c2ccc3oc(C)nc3c2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C2NC2C1.
What is the InChIKey of (3Z,6S,10S,13R,14S,15S)-10,14-dihydroxy-3,11,11,13,15-pentamethyl-6-(2-methyl-1,3-benzoxazol-5-yl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione?
The InChIKey is XYIBWEUJUHAAIL-YDZIIATHSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-14-7-9-21(18-8-10-22-19(12-18)29-17(4)35-22)36-24(32)13-23(31)28(5,6)27(34)16(3)26(33)15(2)25-20(11-14)30-25/h7-8,10,12,15-16,20-21,23,25-26,30-31,33H,9,11,13H2,1-6H3/b14-7-/t15-,16+,20?,21-,23-,25?,26-/m0/s1.
What are the key properties of (3Z,6S,10S,13R,14S,15S)-10,14-dihydroxy-3,11,11,13,15-pentamethyl-6-(2-methyl-1,3-benzoxazol-5-yl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione?
(3Z,6S,10S,13R,14S,15S)-10,14-dihydroxy-3,11,11,13,15-pentamethyl-6-(2-methyl-1,3-benzoxazol-5-yl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione has a molecular weight of 498.62 g/mol, XLogP of 3.78, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6S,10S,13R,14S,15S)-10,14-dihydroxy-3,11,11,13,15-pentamethyl-6-(2-methyl-1,3-benzoxazol-5-yl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione is sourced from PubChem (CID 59732510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).