(1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-24-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,23-trimethyl-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraene-3,11-dione

C44H71NO13 — CID 59661886

IUPAC(1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-24-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,23-trimethyl-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraene-3,11-dione
SMILESCC[C@H]1OC(=O)C[C@H]2OC/C=C/CO/C=C\[C@@H](C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1OC(C)[C@H](C)[C@H](OC)C1OC)[C@H](O[C@@H]1OC(C)[C@H](O)C(N(C)C)C1O)[C@H]2C
InChIInChI=1S/C44H71NO13/c1-12-34-32(24-54-44-42(51-11)41(50-10)27(4)29(6)55-44)21-25(2)15-16-33(46)26(3)22-31-17-20-52-18-13-14-19-53-35(23-36(47)57-34)28(5)40(31)58-43-39(49)37(45(8)9)38(48)30(7)56-43/h13-17,20-21,26-32,34-35,37-44,48-49H,12,18-19,22-24H2,1-11H3/b14-13+,16-15-,20-17-,25-21-/t26-,27+,28+,29?,30?,31+,32-,34-,35-,37?,38+,39?,40-,41+,42?,43+,44-/m1/s1
InChIKeyVCCHGCMGCKTUGX-UEGKCHRWSA-N
MW822.05 g/mol
LogP4.37
Rot. Bonds9

About (1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-24-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,23-trimethyl-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraene-3,11-dione

(1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-24-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,23-trimethyl-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraene-3,11-dione (PubChem CID 59661886) has the molecular formula C44H71NO13 and a molecular weight of 822.05 g/mol. Its IUPAC name is (1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-24-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,23-trimethyl-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraene-3,11-dione.

Molecular Properties

Compound Name(1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-24-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,23-trimethyl-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraene-3,11-dione
PubChem CID59661886
Molecular FormulaC44H71NO13
Molecular Weight822.05 g/mol
Exact Mass821.49
IUPAC Name(1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-24-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,23-trimethyl-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraene-3,11-dione
SMILESCC[C@H]1OC(=O)C[C@H]2OC/C=C/CO/C=C\[C@@H](C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1OC(C)[C@H](C)[C@H](OC)C1OC)[C@H](O[C@@H]1OC(C)[C@H](O)C(N(C)C)C1O)[C@H]2C
InChIInChI=1S/C44H71NO13/c1-12-34-32(24-54-44-42(51-11)41(50-10)27(4)29(6)55-44)21-25(2)15-16-33(46)26(3)22-31-17-20-52-18-13-14-19-53-35(23-36(47)57-34)28(5)40(31)58-43-39(49)37(45(8)9)38(48)30(7)56-43/h13-17,20-21,26-32,34-35,37-44,48-49H,12,18-19,22-24H2,1-11H3/b14-13+,16-15-,20-17-,25-21-/t26-,27+,28+,29?,30?,31+,32-,34-,35-,37?,38+,39?,40-,41+,42?,43+,44-/m1/s1
InChIKeyVCCHGCMGCKTUGX-UEGKCHRWSA-N
XLogP4.37
TPSA160.91 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.05
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-24-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,23-trimethyl-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraene-3,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-24-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,23-trimethyl-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraene-3,11-dione?
The IUPAC name of (1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-24-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,23-trimethyl-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraene-3,11-dione (CID 59661886) is (1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-24-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,23-trimethyl-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraene-3,11-dione.
What is the SMILES notation for (1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-24-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,23-trimethyl-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraene-3,11-dione?
The canonical SMILES for (1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-24-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,23-trimethyl-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraene-3,11-dione is CC[C@H]1OC(=O)C[C@H]2OC/C=C/CO/C=C\[C@@H](C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1OC(C)[C@H](C)[C@H](OC)C1OC)[C@H](O[C@@H]1OC(C)[C@H](O)C(N(C)C)C1O)[C@H]2C.
What is the InChIKey of (1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-24-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,23-trimethyl-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraene-3,11-dione?
The InChIKey is VCCHGCMGCKTUGX-UEGKCHRWSA-N. The full InChI is InChI=1S/C44H71NO13/c1-12-34-32(24-54-44-42(51-11)41(50-10)27(4)29(6)55-44)21-25(2)15-16-33(46)26(3)22-31-17-20-52-18-13-14-19-53-35(23-36(47)57-34)28(5)40(31)58-43-39(49)37(45(8)9)38(48)30(7)56-43/h13-17,20-21,26-32,34-35,37-44,48-49H,12,18-19,22-24H2,1-11H3/b14-13+,16-15-,20-17-,25-21-/t26-,27+,28+,29?,30?,31+,32-,34-,35-,37?,38+,39?,40-,41+,42?,43+,44-/m1/s1.
What are the key properties of (1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-24-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,23-trimethyl-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraene-3,11-dione?
(1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-24-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,23-trimethyl-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraene-3,11-dione has a molecular weight of 822.05 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R,7E,9E,12R,14R,15Z,19E,23S,24S)-6-[[(2R,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-24-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,23-trimethyl-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9,15,19-tetraene-3,11-dione is sourced from PubChem (CID 59661886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).