(3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione

C40H70O8 — CID 59078438

IUPAC(3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(O)CC
InChIInChI=1S/C40H70O8/c1-16-31-40(43,17-2)20-24(5)33(41)23(4)19-39(14,15)35(48-37-26(7)22(3)18-25(6)44-37)27(8)34(28(9)36(42)46-31)47-32-21-38(12,13)29(10)30(11)45-32/h20,22-23,25-32,34-35,37,43H,16-19,21H2,1-15H3/b24-20+/t22-,23+,25+,26+,27-,28+,29-,30-,31+,32?,34-,35+,37?,40-/m0/s1
InChIKeyDGFQPERVMOXGCG-GYXRSANDSA-N
MW678.99 g/mol
LogP8.28
Rot. Bonds6

About (3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione

(3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione (PubChem CID 59078438) has the molecular formula C40H70O8 and a molecular weight of 678.99 g/mol. Its IUPAC name is (3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione
PubChem CID59078438
Molecular FormulaC40H70O8
Molecular Weight678.99 g/mol
Exact Mass678.51
IUPAC Name(3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(O)CC
InChIInChI=1S/C40H70O8/c1-16-31-40(43,17-2)20-24(5)33(41)23(4)19-39(14,15)35(48-37-26(7)22(3)18-25(6)44-37)27(8)34(28(9)36(42)46-31)47-32-21-38(12,13)29(10)30(11)45-32/h20,22-23,25-32,34-35,37,43H,16-19,21H2,1-15H3/b24-20+/t22-,23+,25+,26+,27-,28+,29-,30-,31+,32?,34-,35+,37?,40-/m0/s1
InChIKeyDGFQPERVMOXGCG-GYXRSANDSA-N
XLogP8.28
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.99
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione?
The IUPAC name of (3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione (CID 59078438) is (3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione.
What is the SMILES notation for (3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione?
The canonical SMILES for (3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(O)CC.
What is the InChIKey of (3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione?
The InChIKey is DGFQPERVMOXGCG-GYXRSANDSA-N. The full InChI is InChI=1S/C40H70O8/c1-16-31-40(43,17-2)20-24(5)33(41)23(4)19-39(14,15)35(48-37-26(7)22(3)18-25(6)44-37)27(8)34(28(9)36(42)46-31)47-32-21-38(12,13)29(10)30(11)45-32/h20,22-23,25-32,34-35,37,43H,16-19,21H2,1-15H3/b24-20+/t22-,23+,25+,26+,27-,28+,29-,30-,31+,32?,34-,35+,37?,40-/m0/s1.
What are the key properties of (3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione?
(3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione has a molecular weight of 678.99 g/mol, XLogP of 8.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione is sourced from PubChem (CID 59078438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).