2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-2,10-dioxo-4-(phenylmethoxymethoxy)-15-(phenylmethoxymethoxymethyl)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

C47H67NO12 — CID 10219153

IUPAC2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-2,10-dioxo-4-(phenylmethoxymethoxy)-15-(phenylmethoxymethoxymethyl)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILESCC[C@H]1OC(=O)C[C@@H](OCOCc2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COCOCc1ccccc1
InChIInChI=1S/C47H67NO12/c1-8-40-38(28-56-29-54-26-35-15-11-9-12-16-35)23-31(2)19-20-39(50)32(3)24-37(21-22-49)46(60-47-45(53)43(48(6)7)44(52)34(5)58-47)33(4)41(25-42(51)59-40)57-30-55-27-36-17-13-10-14-18-36/h9-20,22-23,32-34,37-38,40-41,43-47,52-53H,8,21,24-30H2,1-7H3/b20-19+,31-23+/t32-,33+,34-,37+,38-,40-,41-,43+,44-,45-,46-,47+/m1/s1
InChIKeyHPTLSXMPEPWABL-NPWWYAILSA-N
MW838.05 g/mol
LogP5.80
Rot. Bonds17

About 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-2,10-dioxo-4-(phenylmethoxymethoxy)-15-(phenylmethoxymethoxymethyl)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-2,10-dioxo-4-(phenylmethoxymethoxy)-15-(phenylmethoxymethoxymethyl)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (PubChem CID 10219153) has the molecular formula C47H67NO12 and a molecular weight of 838.05 g/mol. Its IUPAC name is 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-2,10-dioxo-4-(phenylmethoxymethoxy)-15-(phenylmethoxymethoxymethyl)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-2,10-dioxo-4-(phenylmethoxymethoxy)-15-(phenylmethoxymethoxymethyl)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
PubChem CID10219153
Molecular FormulaC47H67NO12
Molecular Weight838.05 g/mol
Exact Mass837.47
IUPAC Name2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-2,10-dioxo-4-(phenylmethoxymethoxy)-15-(phenylmethoxymethoxymethyl)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILESCC[C@H]1OC(=O)C[C@@H](OCOCc2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COCOCc1ccccc1
InChIInChI=1S/C47H67NO12/c1-8-40-38(28-56-29-54-26-35-15-11-9-12-16-35)23-31(2)19-20-39(50)32(3)24-37(21-22-49)46(60-47-45(53)43(48(6)7)44(52)34(5)58-47)33(4)41(25-42(51)59-40)57-30-55-27-36-17-13-10-14-18-36/h9-20,22-23,32-34,37-38,40-41,43-47,52-53H,8,21,24-30H2,1-7H3/b20-19+,31-23+/t32-,33+,34-,37+,38-,40-,41-,43+,44-,45-,46-,47+/m1/s1
InChIKeyHPTLSXMPEPWABL-NPWWYAILSA-N
XLogP5.80
TPSA159.52 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.05
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-2,10-dioxo-4-(phenylmethoxymethoxy)-15-(phenylmethoxymethoxymethyl)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde with MolForge

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Related Compounds

2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(methoxymethoxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
CID 10240235
2-[(11Z,13Z)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
CID 23277587
2-[15-(aminomethyl)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
CID 131887037
2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
CID 13042283
[(2R,3S,4R,5R,6R)-4-(dimethylamino)-6-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-15-(phenylmethoxymethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyloxan-3-yl] (2-methyl-1-quinolin-4-ylpropan-2-yl) carbonate
CID 10219189
[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-(4-methoxyphenyl)carbamate
CID 10129569
[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-(4-cyanophenyl)carbamate
CID 10175740
(4R,5S,6R,9R,11Z,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-(prop-2-enoxymethyl)-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde
CID 20842510
(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-(2-phenylethylamino)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 14525121
(4R,5S,6R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-(prop-2-ynoxymethyl)-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde
CID 6478760
2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[4-(benzotriazol-1-ylmethyl)triazol-1-yl]methyl]-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
CID 121289888
2-[(4R,5R,6S,7R,9S,11Z,13E,15R,16R)-6-[(2S,3S,4R,5S,6R)-5-[(2R,4S,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
CID 163033697

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-2,10-dioxo-4-(phenylmethoxymethoxy)-15-(phenylmethoxymethoxymethyl)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
The IUPAC name of 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-2,10-dioxo-4-(phenylmethoxymethoxy)-15-(phenylmethoxymethoxymethyl)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (CID 10219153) is 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-2,10-dioxo-4-(phenylmethoxymethoxy)-15-(phenylmethoxymethoxymethyl)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.
What is the SMILES notation for 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-2,10-dioxo-4-(phenylmethoxymethoxy)-15-(phenylmethoxymethoxymethyl)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
The canonical SMILES for 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-2,10-dioxo-4-(phenylmethoxymethoxy)-15-(phenylmethoxymethoxymethyl)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is CC[C@H]1OC(=O)C[C@@H](OCOCc2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COCOCc1ccccc1.
What is the InChIKey of 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-2,10-dioxo-4-(phenylmethoxymethoxy)-15-(phenylmethoxymethoxymethyl)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
The InChIKey is HPTLSXMPEPWABL-NPWWYAILSA-N. The full InChI is InChI=1S/C47H67NO12/c1-8-40-38(28-56-29-54-26-35-15-11-9-12-16-35)23-31(2)19-20-39(50)32(3)24-37(21-22-49)46(60-47-45(53)43(48(6)7)44(52)34(5)58-47)33(4)41(25-42(51)59-40)57-30-55-27-36-17-13-10-14-18-36/h9-20,22-23,32-34,37-38,40-41,43-47,52-53H,8,21,24-30H2,1-7H3/b20-19+,31-23+/t32-,33+,34-,37+,38-,40-,41-,43+,44-,45-,46-,47+/m1/s1.
What are the key properties of 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-2,10-dioxo-4-(phenylmethoxymethoxy)-15-(phenylmethoxymethoxymethyl)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-2,10-dioxo-4-(phenylmethoxymethoxy)-15-(phenylmethoxymethoxymethyl)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde has a molecular weight of 838.05 g/mol, XLogP of 5.80, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-2,10-dioxo-4-(phenylmethoxymethoxy)-15-(phenylmethoxymethoxymethyl)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is sourced from PubChem (CID 10219153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).