(4S,7R,8S,9S,10E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione

C27H39NO7 — CID 70803679

IUPAC(4S,7R,8S,9S,10E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESCOc1nc(/C=C(\C)[C@@H]2C/C=C(/C)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)co1
InChIInChI=1S/C27H39NO7/c1-16-9-8-10-17(2)24(31)19(4)25(32)27(5,6)22(29)14-23(30)35-21(12-11-16)18(3)13-20-15-34-26(28-20)33-7/h8,10-11,13,15,17,19,21-22,24,29,31H,9,12,14H2,1-7H3/b10-8+,16-11-,18-13+/t17-,19+,21-,22-,24-/m0/s1
InChIKeyASJBPWGJUADWTJ-WXZUXNQTSA-N
MW489.61 g/mol
LogP4.27
Rot. Bonds3

About (4S,7R,8S,9S,10E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione

(4S,7R,8S,9S,10E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione (PubChem CID 70803679) has the molecular formula C27H39NO7 and a molecular weight of 489.61 g/mol. Its IUPAC name is (4S,7R,8S,9S,10E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,10E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione
PubChem CID70803679
Molecular FormulaC27H39NO7
Molecular Weight489.61 g/mol
Exact Mass489.27
IUPAC Name(4S,7R,8S,9S,10E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESCOc1nc(/C=C(\C)[C@@H]2C/C=C(/C)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)co1
InChIInChI=1S/C27H39NO7/c1-16-9-8-10-17(2)24(31)19(4)25(32)27(5,6)22(29)14-23(30)35-21(12-11-16)18(3)13-20-15-34-26(28-20)33-7/h8,10-11,13,15,17,19,21-22,24,29,31H,9,12,14H2,1-7H3/b10-8+,16-11-,18-13+/t17-,19+,21-,22-,24-/m0/s1
InChIKeyASJBPWGJUADWTJ-WXZUXNQTSA-N
XLogP4.27
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,7R,8S,9S,10E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione with MolForge

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Related Compounds

(3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-3-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
CID 88566422
(10E,13E)-16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 69173388
(4S,7R,8S,9S,10Z,13Z,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 140533283
(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 142095333
(4S,7R,8S,9S,10Z,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione;(4S,7R,8S,9S,10Z,13Z,16S)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione;(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 160842066
(3Z,6R,10S,13R,14R,15S)-10,14-dihydroxy-3,11,11,13,15-pentamethyl-6-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione
CID 15976429
(4S,10E,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 70803671
(2R,7R,8S,9S,10E,13Z,16S)-2,4,8-trihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-dien-6-one
CID 58760979
(3Z,6R,10S,13R,14S,15S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-3,11,11,13,15-pentamethyl-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione
CID 11511727
(4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 10256240
(4S,7R,8S,9S,16S)-16-[1-[2-(aminomethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 90901154
(3S,7S,10R,11S,12S)-7,11-dihydroxy-3-[1-[2-(hydroxymethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
CID 91081026

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,10E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,10E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione (CID 70803679) is (4S,7R,8S,9S,10E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,10E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,10E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione is COc1nc(/C=C(\C)[C@@H]2C/C=C(/C)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)co1.
What is the InChIKey of (4S,7R,8S,9S,10E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The InChIKey is ASJBPWGJUADWTJ-WXZUXNQTSA-N. The full InChI is InChI=1S/C27H39NO7/c1-16-9-8-10-17(2)24(31)19(4)25(32)27(5,6)22(29)14-23(30)35-21(12-11-16)18(3)13-20-15-34-26(28-20)33-7/h8,10-11,13,15,17,19,21-22,24,29,31H,9,12,14H2,1-7H3/b10-8+,16-11-,18-13+/t17-,19+,21-,22-,24-/m0/s1.
What are the key properties of (4S,7R,8S,9S,10E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione?
(4S,7R,8S,9S,10E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione has a molecular weight of 489.61 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,10E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione is sourced from PubChem (CID 70803679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).