(3Z,5E,7R,10R,11R,13E,15E)-3,8,10-trihydroxy-5,7,11,13-tetramethyl-18-[(2S)-4-[(2S)-5-methyloxan-2-yl]butan-2-yl]-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one

C31H50O6 — CID 171492630

IUPAC(3Z,5E,7R,10R,11R,13E,15E)-3,8,10-trihydroxy-5,7,11,13-tetramethyl-18-[(2S)-4-[(2S)-5-methyloxan-2-yl]butan-2-yl]-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
SMILESCC1=C\[C@@H](C)C(O)C[C@@H](O)[C@H](C)C/C(C)=C/C=C/CC([C@@H](C)CC[C@@H]2CCC(C)CO2)OC(=O)\C(O)=C\1
InChIInChI=1S/C31H50O6/c1-20-9-7-8-10-30(23(4)12-14-26-13-11-21(2)19-36-26)37-31(35)29(34)17-22(3)16-25(6)28(33)18-27(32)24(5)15-20/h7-9,16-17,21,23-28,30,32-34H,10-15,18-19H2,1-6H3/b8-7+,20-9+,22-16+,29-17-/t21?,23-,24+,25+,26-,27+,28?,30?/m0/s1
InChIKeyIACCOUUZJACDCE-BXNOYAQNSA-N
MW518.74 g/mol
LogP6.20
Rot. Bonds4

About (3Z,5E,7R,10R,11R,13E,15E)-3,8,10-trihydroxy-5,7,11,13-tetramethyl-18-[(2S)-4-[(2S)-5-methyloxan-2-yl]butan-2-yl]-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one

(3Z,5E,7R,10R,11R,13E,15E)-3,8,10-trihydroxy-5,7,11,13-tetramethyl-18-[(2S)-4-[(2S)-5-methyloxan-2-yl]butan-2-yl]-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one (PubChem CID 171492630) has the molecular formula C31H50O6 and a molecular weight of 518.74 g/mol. Its IUPAC name is (3Z,5E,7R,10R,11R,13E,15E)-3,8,10-trihydroxy-5,7,11,13-tetramethyl-18-[(2S)-4-[(2S)-5-methyloxan-2-yl]butan-2-yl]-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one.

Molecular Properties

Compound Name(3Z,5E,7R,10R,11R,13E,15E)-3,8,10-trihydroxy-5,7,11,13-tetramethyl-18-[(2S)-4-[(2S)-5-methyloxan-2-yl]butan-2-yl]-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
PubChem CID171492630
Molecular FormulaC31H50O6
Molecular Weight518.74 g/mol
Exact Mass518.36
IUPAC Name(3Z,5E,7R,10R,11R,13E,15E)-3,8,10-trihydroxy-5,7,11,13-tetramethyl-18-[(2S)-4-[(2S)-5-methyloxan-2-yl]butan-2-yl]-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
SMILESCC1=C\[C@@H](C)C(O)C[C@@H](O)[C@H](C)C/C(C)=C/C=C/CC([C@@H](C)CC[C@@H]2CCC(C)CO2)OC(=O)\C(O)=C\1
InChIInChI=1S/C31H50O6/c1-20-9-7-8-10-30(23(4)12-14-26-13-11-21(2)19-36-26)37-31(35)29(34)17-22(3)16-25(6)28(33)18-27(32)24(5)15-20/h7-9,16-17,21,23-28,30,32-34H,10-15,18-19H2,1-6H3/b8-7+,20-9+,22-16+,29-17-/t21?,23-,24+,25+,26-,27+,28?,30?/m0/s1
InChIKeyIACCOUUZJACDCE-BXNOYAQNSA-N
XLogP6.20
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3Z,5E,7R,10R,11R,13E,15E)-3,8,10-trihydroxy-5,7,11,13-tetramethyl-18-[(2S)-4-[(2S)-5-methyloxan-2-yl]butan-2-yl]-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one with MolForge

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Related Compounds

Bafilomycin A1
CID 6436223
Swinholide A
CID 10964334
Pironetin
CID 6438891
Laulimalide
CID 6918457
CID 9796728
CID 9796728
Lasonolide E
CID 11192824
Lasonolide C
CID 11251102
Lasonolide A
CID 11342965
(E)-4-[(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]oxy-4-oxobut-2-enoic acid
CID 129396804
Lasonolide D
CID 11353254
(3E,5E,7R,8R,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4S,5R,6S)-2,4-dimethoxy-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 164620625
(3E,5E,7R,8R,9S,11E,13E,15S,16R)-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 164622693

Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7R,10R,11R,13E,15E)-3,8,10-trihydroxy-5,7,11,13-tetramethyl-18-[(2S)-4-[(2S)-5-methyloxan-2-yl]butan-2-yl]-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one?
The IUPAC name of (3Z,5E,7R,10R,11R,13E,15E)-3,8,10-trihydroxy-5,7,11,13-tetramethyl-18-[(2S)-4-[(2S)-5-methyloxan-2-yl]butan-2-yl]-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one (CID 171492630) is (3Z,5E,7R,10R,11R,13E,15E)-3,8,10-trihydroxy-5,7,11,13-tetramethyl-18-[(2S)-4-[(2S)-5-methyloxan-2-yl]butan-2-yl]-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one.
What is the SMILES notation for (3Z,5E,7R,10R,11R,13E,15E)-3,8,10-trihydroxy-5,7,11,13-tetramethyl-18-[(2S)-4-[(2S)-5-methyloxan-2-yl]butan-2-yl]-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one?
The canonical SMILES for (3Z,5E,7R,10R,11R,13E,15E)-3,8,10-trihydroxy-5,7,11,13-tetramethyl-18-[(2S)-4-[(2S)-5-methyloxan-2-yl]butan-2-yl]-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one is CC1=C\[C@@H](C)C(O)C[C@@H](O)[C@H](C)C/C(C)=C/C=C/CC([C@@H](C)CC[C@@H]2CCC(C)CO2)OC(=O)\C(O)=C\1.
What is the InChIKey of (3Z,5E,7R,10R,11R,13E,15E)-3,8,10-trihydroxy-5,7,11,13-tetramethyl-18-[(2S)-4-[(2S)-5-methyloxan-2-yl]butan-2-yl]-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one?
The InChIKey is IACCOUUZJACDCE-BXNOYAQNSA-N. The full InChI is InChI=1S/C31H50O6/c1-20-9-7-8-10-30(23(4)12-14-26-13-11-21(2)19-36-26)37-31(35)29(34)17-22(3)16-25(6)28(33)18-27(32)24(5)15-20/h7-9,16-17,21,23-28,30,32-34H,10-15,18-19H2,1-6H3/b8-7+,20-9+,22-16+,29-17-/t21?,23-,24+,25+,26-,27+,28?,30?/m0/s1.
What are the key properties of (3Z,5E,7R,10R,11R,13E,15E)-3,8,10-trihydroxy-5,7,11,13-tetramethyl-18-[(2S)-4-[(2S)-5-methyloxan-2-yl]butan-2-yl]-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one?
(3Z,5E,7R,10R,11R,13E,15E)-3,8,10-trihydroxy-5,7,11,13-tetramethyl-18-[(2S)-4-[(2S)-5-methyloxan-2-yl]butan-2-yl]-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one has a molecular weight of 518.74 g/mol, XLogP of 6.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,7R,10R,11R,13E,15E)-3,8,10-trihydroxy-5,7,11,13-tetramethyl-18-[(2S)-4-[(2S)-5-methyloxan-2-yl]butan-2-yl]-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one is sourced from PubChem (CID 171492630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).