(3Z,5E,11E,13E)-16-[4-(2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

C35H58O8 — CID 58581958

IUPAC(3Z,5E,11E,13E)-16-[4-(2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESCO/C1=C\C(C)=C\C(C)C(O)C(C)C/C(C)=C/C=C/C(C)C(C(C)C(O)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC1=O
InChIInChI=1S/C35H58O8/c1-19(2)32-25(8)28(36)18-35(40,43-32)27(10)31(38)26(9)33-22(5)14-12-13-20(3)15-23(6)30(37)24(7)16-21(4)17-29(41-11)34(39)42-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-
InChIKeyRNJRAYCWMRDDLC-YJSQNSDISA-N
MW606.84 g/mol
LogP5.31
Rot. Bonds6

About (3Z,5E,11E,13E)-16-[4-(2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

(3Z,5E,11E,13E)-16-[4-(2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 58581958) has the molecular formula C35H58O8 and a molecular weight of 606.84 g/mol. Its IUPAC name is (3Z,5E,11E,13E)-16-[4-(2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Molecular Properties

Compound Name(3Z,5E,11E,13E)-16-[4-(2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
PubChem CID58581958
Molecular FormulaC35H58O8
Molecular Weight606.84 g/mol
Exact Mass606.41
IUPAC Name(3Z,5E,11E,13E)-16-[4-(2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESCO/C1=C\C(C)=C\C(C)C(O)C(C)C/C(C)=C/C=C/C(C)C(C(C)C(O)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC1=O
InChIInChI=1S/C35H58O8/c1-19(2)32-25(8)28(36)18-35(40,43-32)27(10)31(38)26(9)33-22(5)14-12-13-20(3)15-23(6)30(37)24(7)16-21(4)17-29(41-11)34(39)42-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-
InChIKeyRNJRAYCWMRDDLC-YJSQNSDISA-N
XLogP5.31
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.84
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3Z,5E,11E,13E)-16-[4-(2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one with MolForge

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Related Compounds

(3Z,5E,7R,8S,9R,11Z,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 71308159
(3Z,5E,7R,8S,9S,11E,13E,15S,16S)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 59866780
(3E,5E,7R,8S,9S,11Z,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 162981176
(3Z,5E,7S,8R,9R,11Z,15R,16S)-16-[(2R,3S,4R)-4-[(2S,4S,5R,6S)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 133268469
(3E,5E,7R,8R,9S,11E,13E,15S)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2S,4S,5R,6S)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 163189221
(3Z,5E,11Z,13E)-16-[4-(4-ethoxy-2-hydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 177442872
(3E,5E,7R,8S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-3-fluoro-8-hydroxy-15-methoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 132540005
[(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl] (2E)-penta-2,4-dienoate
CID 170939082
(3Z,5E,7R,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraene-2,8-dione
CID 10531926
(Z)-4-[(2S,4S,5S,6R)-2-hydroxy-2-[(2S,3S,4R)-3-hydroxy-4-[(2S,3S,9R,10R,11S)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid
CID 125183482
(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-4-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 163285950
4-[2-hydroxy-2-[3-hydroxy-4-(10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid
CID 57369905

Frequently Asked Questions

What is the IUPAC name of (3Z,5E,11E,13E)-16-[4-(2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The IUPAC name of (3Z,5E,11E,13E)-16-[4-(2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 58581958) is (3Z,5E,11E,13E)-16-[4-(2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.
What is the SMILES notation for (3Z,5E,11E,13E)-16-[4-(2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The canonical SMILES for (3Z,5E,11E,13E)-16-[4-(2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is CO/C1=C\C(C)=C\C(C)C(O)C(C)C/C(C)=C/C=C/C(C)C(C(C)C(O)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC1=O.
What is the InChIKey of (3Z,5E,11E,13E)-16-[4-(2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The InChIKey is RNJRAYCWMRDDLC-YJSQNSDISA-N. The full InChI is InChI=1S/C35H58O8/c1-19(2)32-25(8)28(36)18-35(40,43-32)27(10)31(38)26(9)33-22(5)14-12-13-20(3)15-23(6)30(37)24(7)16-21(4)17-29(41-11)34(39)42-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-.
What are the key properties of (3Z,5E,11E,13E)-16-[4-(2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
(3Z,5E,11E,13E)-16-[4-(2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one has a molecular weight of 606.84 g/mol, XLogP of 5.31, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,11E,13E)-16-[4-(2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is sourced from PubChem (CID 58581958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).