[(E,2R,3R,7S,8R,9R)-8-acetyloxy-9-[(2S,4E,6E,10S,12E,14E)-10-[(E,2R,3R,4S,8R,9R)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-ethyl-7-methyl-6-oxodec-4-en-2-yl] acetate

C50H72O14 — CID 15433260

IUPAC[(E,2R,3R,7S,8R,9R)-8-acetyloxy-9-[(2S,4E,6E,10S,12E,14E)-10-[(E,2R,3R,4S,8R,9R)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-ethyl-7-methyl-6-oxodec-4-en-2-yl] acetate
SMILESCC[C@H](/C=C/C(=O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@H]1OC(=O)/C=C/C=C/C(C)[C@@H]([C@@H](C)[C@@H](OC(C)=O)[C@H](C)C(=O)/C=C/[C@@H](CC)[C@@H](C)OC(C)=O)OC(=O)/C=C/C=C/C1C)[C@@H](C)OC(C)=O
InChIInChI=1S/C50H72O14/c1-15-41(35(9)59-37(11)51)25-27-43(55)31(5)49(61-39(13)53)33(7)47-29(3)21-17-19-24-46(58)64-48(30(4)22-18-20-23-45(57)63-47)34(8)50(62-40(14)54)32(6)44(56)28-26-42(16-2)36(10)60-38(12)52/h17-36,41-42,47-50H,15-16H2,1-14H3/b21-17+,22-18+,23-20+,24-19+,27-25+,28-26+/t29?,30?,31-,32-,33-,34-,35-,36-,41-,42-,47+,48+,49+,50+/m1/s1
InChIKeyGVKIZMPEXAFUMI-ZMGKMBTOSA-N
MW897.11 g/mol
LogP7.93
Rot. Bonds20

About [(E,2R,3R,7S,8R,9R)-8-acetyloxy-9-[(2S,4E,6E,10S,12E,14E)-10-[(E,2R,3R,4S,8R,9R)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-ethyl-7-methyl-6-oxodec-4-en-2-yl] acetate

[(E,2R,3R,7S,8R,9R)-8-acetyloxy-9-[(2S,4E,6E,10S,12E,14E)-10-[(E,2R,3R,4S,8R,9R)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-ethyl-7-methyl-6-oxodec-4-en-2-yl] acetate (PubChem CID 15433260) has the molecular formula C50H72O14 and a molecular weight of 897.11 g/mol. Its IUPAC name is [(E,2R,3R,7S,8R,9R)-8-acetyloxy-9-[(2S,4E,6E,10S,12E,14E)-10-[(E,2R,3R,4S,8R,9R)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-ethyl-7-methyl-6-oxodec-4-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2R,3R,7S,8R,9R)-8-acetyloxy-9-[(2S,4E,6E,10S,12E,14E)-10-[(E,2R,3R,4S,8R,9R)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-ethyl-7-methyl-6-oxodec-4-en-2-yl] acetate
PubChem CID15433260
Molecular FormulaC50H72O14
Molecular Weight897.11 g/mol
Exact Mass896.49
IUPAC Name[(E,2R,3R,7S,8R,9R)-8-acetyloxy-9-[(2S,4E,6E,10S,12E,14E)-10-[(E,2R,3R,4S,8R,9R)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-ethyl-7-methyl-6-oxodec-4-en-2-yl] acetate
SMILESCC[C@H](/C=C/C(=O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@H]1OC(=O)/C=C/C=C/C(C)[C@@H]([C@@H](C)[C@@H](OC(C)=O)[C@H](C)C(=O)/C=C/[C@@H](CC)[C@@H](C)OC(C)=O)OC(=O)/C=C/C=C/C1C)[C@@H](C)OC(C)=O
InChIInChI=1S/C50H72O14/c1-15-41(35(9)59-37(11)51)25-27-43(55)31(5)49(61-39(13)53)33(7)47-29(3)21-17-19-24-46(58)64-48(30(4)22-18-20-23-45(57)63-47)34(8)50(62-40(14)54)32(6)44(56)28-26-42(16-2)36(10)60-38(12)52/h17-36,41-42,47-50H,15-16H2,1-14H3/b21-17+,22-18+,23-20+,24-19+,27-25+,28-26+/t29?,30?,31-,32-,33-,34-,35-,36-,41-,42-,47+,48+,49+,50+/m1/s1
InChIKeyGVKIZMPEXAFUMI-ZMGKMBTOSA-N
XLogP7.93
TPSA191.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.11
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E,2R,3R,7S,8R,9R)-8-acetyloxy-9-[(2S,4E,6E,10S,12E,14E)-10-[(E,2R,3R,4S,8R,9R)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-ethyl-7-methyl-6-oxodec-4-en-2-yl] acetate with MolForge

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Related Compounds

(E,8S)-9-acetyloxy-3-[1-[(4E,6E,12E,14E)-10-[(E,8S)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]ethyl]-8-ethyl-4-methyl-5-oxodec-6-enoic acid
CID 59968480
[(E,3S)-8-acetyloxy-3-ethyl-7,9-dimethyl-6-oxodec-4-en-2-yl] acetate;[(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate
CID 160767008
(E)-8-ethyl-3,9-dimethoxy-2,4-dimethyldec-6-en-5-one;(3E,5E,11E,13E)-8-[(E)-8-ethyl-3,9-dimethoxy-4-methyl-5-oxodec-6-en-2-yl]-7,15,16-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 160669974
(3E,5E,7S,8S,11E,13Z,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 163110273
(3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(2R,3S,4R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylpentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 102325354
[(E,2S,3R,6S,7S)-3-acetyloxy-6,7-dihydroxy-7-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
CID 163071586
(3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(E,2S)-4-[(2R,4R,5R,6R)-5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl]pent-3-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 164608850
(3E,5E,7E,9E,11E,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-31-methyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one
CID 146684569
(3E,5Z,7E,9Z,11E,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-31-methyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one
CID 146684573
(3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5S)-5-ethyl-2,4-dihydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-5-ethyl-2,4-dihydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 10898003
(3E,5E,7E,9E,11E,13S,14R,16R,18R,20S,22S,24R,26R,27E,29S,30S)-14,16,18,20,22,24,26-heptahydroxy-13,29-dimethyl-30-propan-2-yl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one
CID 11124887
[(3R,4R,5S,8S)-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5-phosphonooxynon-1-yn-3-yl] acetate
CID 101259401

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3R,7S,8R,9R)-8-acetyloxy-9-[(2S,4E,6E,10S,12E,14E)-10-[(E,2R,3R,4S,8R,9R)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-ethyl-7-methyl-6-oxodec-4-en-2-yl] acetate?
The IUPAC name of [(E,2R,3R,7S,8R,9R)-8-acetyloxy-9-[(2S,4E,6E,10S,12E,14E)-10-[(E,2R,3R,4S,8R,9R)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-ethyl-7-methyl-6-oxodec-4-en-2-yl] acetate (CID 15433260) is [(E,2R,3R,7S,8R,9R)-8-acetyloxy-9-[(2S,4E,6E,10S,12E,14E)-10-[(E,2R,3R,4S,8R,9R)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-ethyl-7-methyl-6-oxodec-4-en-2-yl] acetate.
What is the SMILES notation for [(E,2R,3R,7S,8R,9R)-8-acetyloxy-9-[(2S,4E,6E,10S,12E,14E)-10-[(E,2R,3R,4S,8R,9R)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-ethyl-7-methyl-6-oxodec-4-en-2-yl] acetate?
The canonical SMILES for [(E,2R,3R,7S,8R,9R)-8-acetyloxy-9-[(2S,4E,6E,10S,12E,14E)-10-[(E,2R,3R,4S,8R,9R)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-ethyl-7-methyl-6-oxodec-4-en-2-yl] acetate is CC[C@H](/C=C/C(=O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@H]1OC(=O)/C=C/C=C/C(C)[C@@H]([C@@H](C)[C@@H](OC(C)=O)[C@H](C)C(=O)/C=C/[C@@H](CC)[C@@H](C)OC(C)=O)OC(=O)/C=C/C=C/C1C)[C@@H](C)OC(C)=O.
What is the InChIKey of [(E,2R,3R,7S,8R,9R)-8-acetyloxy-9-[(2S,4E,6E,10S,12E,14E)-10-[(E,2R,3R,4S,8R,9R)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-ethyl-7-methyl-6-oxodec-4-en-2-yl] acetate?
The InChIKey is GVKIZMPEXAFUMI-ZMGKMBTOSA-N. The full InChI is InChI=1S/C50H72O14/c1-15-41(35(9)59-37(11)51)25-27-43(55)31(5)49(61-39(13)53)33(7)47-29(3)21-17-19-24-46(58)64-48(30(4)22-18-20-23-45(57)63-47)34(8)50(62-40(14)54)32(6)44(56)28-26-42(16-2)36(10)60-38(12)52/h17-36,41-42,47-50H,15-16H2,1-14H3/b21-17+,22-18+,23-20+,24-19+,27-25+,28-26+/t29?,30?,31-,32-,33-,34-,35-,36-,41-,42-,47+,48+,49+,50+/m1/s1.
What are the key properties of [(E,2R,3R,7S,8R,9R)-8-acetyloxy-9-[(2S,4E,6E,10S,12E,14E)-10-[(E,2R,3R,4S,8R,9R)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-ethyl-7-methyl-6-oxodec-4-en-2-yl] acetate?
[(E,2R,3R,7S,8R,9R)-8-acetyloxy-9-[(2S,4E,6E,10S,12E,14E)-10-[(E,2R,3R,4S,8R,9R)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-ethyl-7-methyl-6-oxodec-4-en-2-yl] acetate has a molecular weight of 897.11 g/mol, XLogP of 7.93, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3R,7S,8R,9R)-8-acetyloxy-9-[(2S,4E,6E,10S,12E,14E)-10-[(E,2R,3R,4S,8R,9R)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-ethyl-7-methyl-6-oxodec-4-en-2-yl] acetate is sourced from PubChem (CID 15433260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).