(13S)-10-(1-hydroxyhexadecoxy)-8-[(4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosane-6,19-dione

C51H81NO10 — CID 89232370

IUPAC(13S)-10-(1-hydroxyhexadecoxy)-8-[(4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosane-6,19-dione
SMILESCCCCCCCCCCCCCCCC(O)OC1CC(C(C)C(OC)/C(C)=C/C=C/C(C)=C/c2coc(C)n2)OC(=O)C2OC2CC2CC(=O)OC(C2)C(C)CC[C@@H]2OC12C
InChIInChI=1S/C51H81NO10/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-25-46(53)61-45-32-42(37(5)48(56-8)36(4)24-22-23-34(2)28-40-33-57-38(6)52-40)60-50(55)49-43(59-49)30-39-29-41(58-47(54)31-39)35(3)26-27-44-51(45,7)62-44/h22-24,28,33,35,37,39,41-46,48-49,53H,9-21,25-27,29-32H2,1-8H3/b23-22+,34-28+,36-24+/t35?,37?,39?,41?,42?,43?,44-,45?,46?,48?,49?,51?/m0/s1
InChIKeyWFTWMPMAIBTIQH-CFFVRMCBSA-N
MW868.21 g/mol
LogP11.09
Rot. Bonds23

About (13S)-10-(1-hydroxyhexadecoxy)-8-[(4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosane-6,19-dione

(13S)-10-(1-hydroxyhexadecoxy)-8-[(4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosane-6,19-dione (PubChem CID 89232370) has the molecular formula C51H81NO10 and a molecular weight of 868.21 g/mol. Its IUPAC name is (13S)-10-(1-hydroxyhexadecoxy)-8-[(4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosane-6,19-dione.

Molecular Properties

Compound Name(13S)-10-(1-hydroxyhexadecoxy)-8-[(4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosane-6,19-dione
PubChem CID89232370
Molecular FormulaC51H81NO10
Molecular Weight868.21 g/mol
Exact Mass867.59
IUPAC Name(13S)-10-(1-hydroxyhexadecoxy)-8-[(4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosane-6,19-dione
SMILESCCCCCCCCCCCCCCCC(O)OC1CC(C(C)C(OC)/C(C)=C/C=C/C(C)=C/c2coc(C)n2)OC(=O)C2OC2CC2CC(=O)OC(C2)C(C)CC[C@@H]2OC12C
InChIInChI=1S/C51H81NO10/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-25-46(53)61-45-32-42(37(5)48(56-8)36(4)24-22-23-34(2)28-40-33-57-38(6)52-40)60-50(55)49-43(59-49)30-39-29-41(58-47(54)31-39)35(3)26-27-44-51(45,7)62-44/h22-24,28,33,35,37,39,41-46,48-49,53H,9-21,25-27,29-32H2,1-8H3/b23-22+,34-28+,36-24+/t35?,37?,39?,41?,42?,43?,44-,45?,46?,48?,49?,51?/m0/s1
InChIKeyWFTWMPMAIBTIQH-CFFVRMCBSA-N
XLogP11.09
TPSA142.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.21
LogP ≤ 511.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (13S)-10-(1-hydroxyhexadecoxy)-8-[(4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosane-6,19-dione?
The IUPAC name of (13S)-10-(1-hydroxyhexadecoxy)-8-[(4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosane-6,19-dione (CID 89232370) is (13S)-10-(1-hydroxyhexadecoxy)-8-[(4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosane-6,19-dione.
What is the SMILES notation for (13S)-10-(1-hydroxyhexadecoxy)-8-[(4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosane-6,19-dione?
The canonical SMILES for (13S)-10-(1-hydroxyhexadecoxy)-8-[(4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosane-6,19-dione is CCCCCCCCCCCCCCCC(O)OC1CC(C(C)C(OC)/C(C)=C/C=C/C(C)=C/c2coc(C)n2)OC(=O)C2OC2CC2CC(=O)OC(C2)C(C)CC[C@@H]2OC12C.
What is the InChIKey of (13S)-10-(1-hydroxyhexadecoxy)-8-[(4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosane-6,19-dione?
The InChIKey is WFTWMPMAIBTIQH-CFFVRMCBSA-N. The full InChI is InChI=1S/C51H81NO10/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-25-46(53)61-45-32-42(37(5)48(56-8)36(4)24-22-23-34(2)28-40-33-57-38(6)52-40)60-50(55)49-43(59-49)30-39-29-41(58-47(54)31-39)35(3)26-27-44-51(45,7)62-44/h22-24,28,33,35,37,39,41-46,48-49,53H,9-21,25-27,29-32H2,1-8H3/b23-22+,34-28+,36-24+/t35?,37?,39?,41?,42?,43?,44-,45?,46?,48?,49?,51?/m0/s1.
What are the key properties of (13S)-10-(1-hydroxyhexadecoxy)-8-[(4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosane-6,19-dione?
(13S)-10-(1-hydroxyhexadecoxy)-8-[(4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosane-6,19-dione has a molecular weight of 868.21 g/mol, XLogP of 11.09, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-10-(1-hydroxyhexadecoxy)-8-[(4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosane-6,19-dione is sourced from PubChem (CID 89232370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).