(3E,5E,7R,8S,9R,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

C35H56O9 — CID 51032553

IUPAC(3E,5E,7R,8S,9R,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESCO/C1=C/C(C)=C/[C@@H](C)[C@H](O)[C@@H](C)C(O)/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C)OC1=O
InChIInChI=1S/C35H56O9/c1-19(2)30(37)22(5)15-16-27(36)24(7)33(40)26(9)34-28(42-10)14-12-13-21(4)31(38)25(8)32(39)23(6)17-20(3)18-29(43-11)35(41)44-34/h12-19,22-26,28,30-34,37-40H,1-11H3/b14-12+,16-15+,20-17+,21-13+,29-18+/t22-,23+,24+,25-,26-,28-,30+,31?,32-,33-,34+/m0/s1
InChIKeyVNRGJWFVHIBRFT-PRKVQTEQSA-N
MW620.82 g/mol
LogP4.31
Rot. Bonds10

About (3E,5E,7R,8S,9R,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

(3E,5E,7R,8S,9R,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 51032553) has the molecular formula C35H56O9 and a molecular weight of 620.82 g/mol. Its IUPAC name is (3E,5E,7R,8S,9R,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Molecular Properties

Compound Name(3E,5E,7R,8S,9R,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
PubChem CID51032553
Molecular FormulaC35H56O9
Molecular Weight620.82 g/mol
Exact Mass620.39
IUPAC Name(3E,5E,7R,8S,9R,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESCO/C1=C/C(C)=C/[C@@H](C)[C@H](O)[C@@H](C)C(O)/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C)OC1=O
InChIInChI=1S/C35H56O9/c1-19(2)30(37)22(5)15-16-27(36)24(7)33(40)26(9)34-28(42-10)14-12-13-21(4)31(38)25(8)32(39)23(6)17-20(3)18-29(43-11)35(41)44-34/h12-19,22-26,28,30-34,37-40H,1-11H3/b14-12+,16-15+,20-17+,21-13+,29-18+/t22-,23+,24+,25-,26-,28-,30+,31?,32-,33-,34+/m0/s1
InChIKeyVNRGJWFVHIBRFT-PRKVQTEQSA-N
XLogP4.31
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.82
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E,5E,7R,8S,9R,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7R,8S,9R,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The IUPAC name of (3E,5E,7R,8S,9R,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 51032553) is (3E,5E,7R,8S,9R,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.
What is the SMILES notation for (3E,5E,7R,8S,9R,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The canonical SMILES for (3E,5E,7R,8S,9R,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is CO/C1=C/C(C)=C/[C@@H](C)[C@H](O)[C@@H](C)C(O)/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C)OC1=O.
What is the InChIKey of (3E,5E,7R,8S,9R,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The InChIKey is VNRGJWFVHIBRFT-PRKVQTEQSA-N. The full InChI is InChI=1S/C35H56O9/c1-19(2)30(37)22(5)15-16-27(36)24(7)33(40)26(9)34-28(42-10)14-12-13-21(4)31(38)25(8)32(39)23(6)17-20(3)18-29(43-11)35(41)44-34/h12-19,22-26,28,30-34,37-40H,1-11H3/b14-12+,16-15+,20-17+,21-13+,29-18+/t22-,23+,24+,25-,26-,28-,30+,31?,32-,33-,34+/m0/s1.
What are the key properties of (3E,5E,7R,8S,9R,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
(3E,5E,7R,8S,9R,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one has a molecular weight of 620.82 g/mol, XLogP of 4.31, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7R,8S,9R,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is sourced from PubChem (CID 51032553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).