(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

C28H41NO6 — CID 15976429

IUPAC(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
SMILESCC(=Cc1coc(C)n1)[C@H]1C/C=C(/C)CC2CC2[C@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C28H41NO6/c1-15-8-9-23(16(2)11-21-14-34-19(5)29-21)35-25(31)13-24(30)28(6,7)27(33)18(4)26(32)17(3)22-12-20(22)10-15/h8,11,14,17-18,20,22-24,26,30,32H,9-10,12-13H2,1-7H3/b15-8-,16-11?/t17-,18-,20?,22?,23+,24-,26+/m0/s1
InChIKeyWZECTFPKJAMPBV-XOQYFSKWSA-N
MW487.64 g/mol
LogP4.65
Rot. Bonds2

About (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

(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 (PubChem CID 15976429) has the molecular formula C28H41NO6 and a molecular weight of 487.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15976429
Molecular FormulaC28H41NO6
Molecular Weight487.64 g/mol
Exact Mass487.29
IUPAC Name(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
SMILESCC(=Cc1coc(C)n1)[C@H]1C/C=C(/C)CC2CC2[C@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C28H41NO6/c1-15-8-9-23(16(2)11-21-14-34-19(5)29-21)35-25(31)13-24(30)28(6,7)27(33)18(4)26(32)17(3)22-12-20(22)10-15/h8,11,14,17-18,20,22-24,26,30,32H,9-10,12-13H2,1-7H3/b15-8-,16-11?/t17-,18-,20?,22?,23+,24-,26+/m0/s1
InChIKeyWZECTFPKJAMPBV-XOQYFSKWSA-N
XLogP4.65
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(7R,11S,14R,15R,16S)-11,15-dihydroxy-12,12,14,16-tetramethyl-7-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione
CID 135687026
(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
(1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-11,11,13,15-tetramethyl-6-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione
CID 91569551
(4S,7S,8R,9S,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-oxacyclohexadec-13-ene-2,6-dione
CID 10813882
(1S,3S,7S,10S,11R,12S,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 10719407
(4S,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 10345698
(4S,7R,8S,9S,10R,13Z,16S)-4,8,10-trihydroxy-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
CID 163106366
(4S,7R,8S,9S,14Z,17S)-4,8,11,12-tetrahydroxy-5,5,7,9,14-pentamethyl-17-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacycloheptadec-14-ene-2,6-dione
CID 59097767
(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
(7S,11R,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione
CID 135756209
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=Cc1coc(C)n1)[C@H]1C/C=C(/C)CC2CC2[C@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.
What is the InChIKey of (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?
The InChIKey is WZECTFPKJAMPBV-XOQYFSKWSA-N. The full InChI is InChI=1S/C28H41NO6/c1-15-8-9-23(16(2)11-21-14-34-19(5)29-21)35-25(31)13-24(30)28(6,7)27(33)18(4)26(32)17(3)22-12-20(22)10-15/h8,11,14,17-18,20,22-24,26,30,32H,9-10,12-13H2,1-7H3/b15-8-,16-11?/t17-,18-,20?,22?,23+,24-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 487.64 g/mol, XLogP of 4.65, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15976429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).