(1R,5R,6R,7E,9E,12R,14R,20S,21S)-6-[[(2R,4R,5S)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-21-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,20-trimethyl-17-methylidene-3,11-dioxo-4,19-dioxabicyclo[12.5.2]henicosa-7,9-diene-15-carbaldehyde

C49H83NO14Si — CID 59661914

IUPAC(1R,5R,6R,7E,9E,12R,14R,20S,21S)-6-[[(2R,4R,5S)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-21-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,20-trimethyl-17-methylidene-3,11-dioxo-4,19-dioxabicyclo[12.5.2]henicosa-7,9-diene-15-carbaldehyde
SMILESC=C1CO[C@@H]2CC(=O)O[C@H](CC)[C@@H](CO[C@@H]3OC(C)[C@H](O[Si](CC)(CC)CC)[C@H](OC)C3OC)/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](C(C=O)C1)[C@H](O[C@@H]1OC(C)[C@H](O)C(N(C)C)C1O)[C@H]2C
InChIInChI=1S/C49H83NO14Si/c1-15-38-35(27-59-49-47(57-14)46(56-13)45(33(10)61-49)64-65(16-2,17-3)18-4)21-28(5)19-20-37(52)30(7)23-36-34(25-51)22-29(6)26-58-39(24-40(53)62-38)31(8)44(36)63-48-43(55)41(50(11)12)42(54)32(9)60-48/h19-21,25,30-36,38-39,41-49,54-55H,6,15-18,22-24,26-27H2,1-5,7-14H3/b20-19+,28-21+/t30-,31+,32?,33?,34?,35-,36-,38-,39-,41?,42+,43?,44-,45+,46+,47?,48+,49-/m1/s1
InChIKeyCSYKJWRZRMALKB-MQIGALLKSA-N
MW938.28 g/mol
LogP5.80
Rot. Bonds15

About (1R,5R,6R,7E,9E,12R,14R,20S,21S)-6-[[(2R,4R,5S)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-21-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,20-trimethyl-17-methylidene-3,11-dioxo-4,19-dioxabicyclo[12.5.2]henicosa-7,9-diene-15-carbaldehyde

(1R,5R,6R,7E,9E,12R,14R,20S,21S)-6-[[(2R,4R,5S)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-21-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,20-trimethyl-17-methylidene-3,11-dioxo-4,19-dioxabicyclo[12.5.2]henicosa-7,9-diene-15-carbaldehyde (PubChem CID 59661914) has the molecular formula C49H83NO14Si and a molecular weight of 938.28 g/mol. Its IUPAC name is (1R,5R,6R,7E,9E,12R,14R,20S,21S)-6-[[(2R,4R,5S)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-21-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,20-trimethyl-17-methylidene-3,11-dioxo-4,19-dioxabicyclo[12.5.2]henicosa-7,9-diene-15-carbaldehyde.

Molecular Properties

Compound Name(1R,5R,6R,7E,9E,12R,14R,20S,21S)-6-[[(2R,4R,5S)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-21-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,20-trimethyl-17-methylidene-3,11-dioxo-4,19-dioxabicyclo[12.5.2]henicosa-7,9-diene-15-carbaldehyde
PubChem CID59661914
Molecular FormulaC49H83NO14Si
Molecular Weight938.28 g/mol
Exact Mass937.56
IUPAC Name(1R,5R,6R,7E,9E,12R,14R,20S,21S)-6-[[(2R,4R,5S)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-21-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,20-trimethyl-17-methylidene-3,11-dioxo-4,19-dioxabicyclo[12.5.2]henicosa-7,9-diene-15-carbaldehyde
SMILESC=C1CO[C@@H]2CC(=O)O[C@H](CC)[C@@H](CO[C@@H]3OC(C)[C@H](O[Si](CC)(CC)CC)[C@H](OC)C3OC)/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](C(C=O)C1)[C@H](O[C@@H]1OC(C)[C@H](O)C(N(C)C)C1O)[C@H]2C
InChIInChI=1S/C49H83NO14Si/c1-15-38-35(27-59-49-47(57-14)46(56-13)45(33(10)61-49)64-65(16-2,17-3)18-4)21-28(5)19-20-37(52)30(7)23-36-34(25-51)22-29(6)26-58-39(24-40(53)62-38)31(8)44(36)63-48-43(55)41(50(11)12)42(54)32(9)60-48/h19-21,25,30-36,38-39,41-49,54-55H,6,15-18,22-24,26-27H2,1-5,7-14H3/b20-19+,28-21+/t30-,31+,32?,33?,34?,35-,36-,38-,39-,41?,42+,43?,44-,45+,46+,47?,48+,49-/m1/s1
InChIKeyCSYKJWRZRMALKB-MQIGALLKSA-N
XLogP5.80
TPSA177.98 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.28
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (1R,5R,6R,7E,9E,12R,14R,20S,21S)-6-[[(2R,4R,5S)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-21-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,20-trimethyl-17-methylidene-3,11-dioxo-4,19-dioxabicyclo[12.5.2]henicosa-7,9-diene-15-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,7E,9E,12R,14R,20S,21S)-6-[[(2R,4R,5S)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-21-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,20-trimethyl-17-methylidene-3,11-dioxo-4,19-dioxabicyclo[12.5.2]henicosa-7,9-diene-15-carbaldehyde?
The IUPAC name of (1R,5R,6R,7E,9E,12R,14R,20S,21S)-6-[[(2R,4R,5S)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-21-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,20-trimethyl-17-methylidene-3,11-dioxo-4,19-dioxabicyclo[12.5.2]henicosa-7,9-diene-15-carbaldehyde (CID 59661914) is (1R,5R,6R,7E,9E,12R,14R,20S,21S)-6-[[(2R,4R,5S)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-21-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,20-trimethyl-17-methylidene-3,11-dioxo-4,19-dioxabicyclo[12.5.2]henicosa-7,9-diene-15-carbaldehyde.
What is the SMILES notation for (1R,5R,6R,7E,9E,12R,14R,20S,21S)-6-[[(2R,4R,5S)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-21-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,20-trimethyl-17-methylidene-3,11-dioxo-4,19-dioxabicyclo[12.5.2]henicosa-7,9-diene-15-carbaldehyde?
The canonical SMILES for (1R,5R,6R,7E,9E,12R,14R,20S,21S)-6-[[(2R,4R,5S)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-21-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,20-trimethyl-17-methylidene-3,11-dioxo-4,19-dioxabicyclo[12.5.2]henicosa-7,9-diene-15-carbaldehyde is C=C1CO[C@@H]2CC(=O)O[C@H](CC)[C@@H](CO[C@@H]3OC(C)[C@H](O[Si](CC)(CC)CC)[C@H](OC)C3OC)/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](C(C=O)C1)[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,20S,21S)-6-[[(2R,4R,5S)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-21-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,20-trimethyl-17-methylidene-3,11-dioxo-4,19-dioxabicyclo[12.5.2]henicosa-7,9-diene-15-carbaldehyde?
The InChIKey is CSYKJWRZRMALKB-MQIGALLKSA-N. The full InChI is InChI=1S/C49H83NO14Si/c1-15-38-35(27-59-49-47(57-14)46(56-13)45(33(10)61-49)64-65(16-2,17-3)18-4)21-28(5)19-20-37(52)30(7)23-36-34(25-51)22-29(6)26-58-39(24-40(53)62-38)31(8)44(36)63-48-43(55)41(50(11)12)42(54)32(9)60-48/h19-21,25,30-36,38-39,41-49,54-55H,6,15-18,22-24,26-27H2,1-5,7-14H3/b20-19+,28-21+/t30-,31+,32?,33?,34?,35-,36-,38-,39-,41?,42+,43?,44-,45+,46+,47?,48+,49-/m1/s1.
What are the key properties of (1R,5R,6R,7E,9E,12R,14R,20S,21S)-6-[[(2R,4R,5S)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-21-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,20-trimethyl-17-methylidene-3,11-dioxo-4,19-dioxabicyclo[12.5.2]henicosa-7,9-diene-15-carbaldehyde?
(1R,5R,6R,7E,9E,12R,14R,20S,21S)-6-[[(2R,4R,5S)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-21-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,20-trimethyl-17-methylidene-3,11-dioxo-4,19-dioxabicyclo[12.5.2]henicosa-7,9-diene-15-carbaldehyde has a molecular weight of 938.28 g/mol, XLogP of 5.80, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R,7E,9E,12R,14R,20S,21S)-6-[[(2R,4R,5S)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-21-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,20-trimethyl-17-methylidene-3,11-dioxo-4,19-dioxabicyclo[12.5.2]henicosa-7,9-diene-15-carbaldehyde is sourced from PubChem (CID 59661914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).