(4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione

C29H48O9 — CID 139587164

IUPAC(4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C29H48O9/c1-8-20-13-16(4)21(30)11-10-15(3)12-17(5)23(9-2)37-24(32)14-22(31)18(6)28(20)38-29-27(35)26(34)25(33)19(7)36-29/h10-12,16-20,22-23,25-29,31,33-35H,8-9,13-14H2,1-7H3/b11-10+,15-12+/t16-,17+,18+,19+,20+,22-,23-,25+,26-,27-,28-,29+/m1/s1
InChIKeyHVTQLPWTUIEUBT-KHTPDCOFSA-N
MW540.69 g/mol
LogP2.68
Rot. Bonds4

About (4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione

(4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 139587164) has the molecular formula C29H48O9 and a molecular weight of 540.69 g/mol. Its IUPAC name is (4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

Compound Name(4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione
PubChem CID139587164
Molecular FormulaC29H48O9
Molecular Weight540.69 g/mol
Exact Mass540.33
IUPAC Name(4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C29H48O9/c1-8-20-13-16(4)21(30)11-10-15(3)12-17(5)23(9-2)37-24(32)14-22(31)18(6)28(20)38-29-27(35)26(34)25(33)19(7)36-29/h10-12,16-20,22-23,25-29,31,33-35H,8-9,13-14H2,1-7H3/b11-10+,15-12+/t16-,17+,18+,19+,20+,22-,23-,25+,26-,27-,28-,29+/m1/s1
InChIKeyHVTQLPWTUIEUBT-KHTPDCOFSA-N
XLogP2.68
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The IUPAC name of (4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 139587164) is (4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione.
What is the SMILES notation for (4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The canonical SMILES for (4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione is CC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The InChIKey is HVTQLPWTUIEUBT-KHTPDCOFSA-N. The full InChI is InChI=1S/C29H48O9/c1-8-20-13-16(4)21(30)11-10-15(3)12-17(5)23(9-2)37-24(32)14-22(31)18(6)28(20)38-29-27(35)26(34)25(33)19(7)36-29/h10-12,16-20,22-23,25-29,31,33-35H,8-9,13-14H2,1-7H3/b11-10+,15-12+/t16-,17+,18+,19+,20+,22-,23-,25+,26-,27-,28-,29+/m1/s1.
What are the key properties of (4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione?
(4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 540.69 g/mol, XLogP of 2.68, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 139587164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).