26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-16-oxa-3-azaoctacyclo[19.11.6.229,32.02,10.04,9.022,31.023,28.033,38]tetraconta-1(32),2(10),4,6,8,33,35,37,39-nonaen-12-yne-15,19-dione

C49H51NO9 — CID 162827026

IUPAC26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-16-oxa-3-azaoctacyclo[19.11.6.229,32.02,10.04,9.022,31.023,28.033,38]tetraconta-1(32),2(10),4,6,8,33,35,37,39-nonaen-12-yne-15,19-dione
SMILESCOc1cc2c(cc1O)C1=C3C=CC4CC3C(C2CC(=O)CC(CCc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21)C1CCC(O)CC41
InChIInChI=1S/C49H51NO9/c1-57-44-26-37-39-24-30(53)22-31(14-10-27-11-17-42(54)45(20-27)58-19-18-51)59-46(56)9-5-3-7-35-32-6-2-4-8-41(32)50-49(35)48(40(37)25-43(44)55)34-15-12-28-21-38(34)47(39)33-16-13-29(52)23-36(28)33/h2,4,6,8,11-12,15,17,20,25-26,28-29,31,33,36,38-39,47,50-52,54-55H,7,9-10,13-14,16,18-19,21-24H2,1H3
InChIKeyPKOBMZLCAJNCFR-UHFFFAOYSA-N
MW797.94 g/mol
LogP7.30
Rot. Bonds7

About 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-16-oxa-3-azaoctacyclo[19.11.6.229,32.02,10.04,9.022,31.023,28.033,38]tetraconta-1(32),2(10),4,6,8,33,35,37,39-nonaen-12-yne-15,19-dione

26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-16-oxa-3-azaoctacyclo[19.11.6.229,32.02,10.04,9.022,31.023,28.033,38]tetraconta-1(32),2(10),4,6,8,33,35,37,39-nonaen-12-yne-15,19-dione (PubChem CID 162827026) has the molecular formula C49H51NO9 and a molecular weight of 797.94 g/mol. Its IUPAC name is 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-16-oxa-3-azaoctacyclo[19.11.6.229,32.02,10.04,9.022,31.023,28.033,38]tetraconta-1(32),2(10),4,6,8,33,35,37,39-nonaen-12-yne-15,19-dione.

Molecular Properties

Compound Name26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-16-oxa-3-azaoctacyclo[19.11.6.229,32.02,10.04,9.022,31.023,28.033,38]tetraconta-1(32),2(10),4,6,8,33,35,37,39-nonaen-12-yne-15,19-dione
PubChem CID162827026
Molecular FormulaC49H51NO9
Molecular Weight797.94 g/mol
Exact Mass797.36
IUPAC Name26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-16-oxa-3-azaoctacyclo[19.11.6.229,32.02,10.04,9.022,31.023,28.033,38]tetraconta-1(32),2(10),4,6,8,33,35,37,39-nonaen-12-yne-15,19-dione
SMILESCOc1cc2c(cc1O)C1=C3C=CC4CC3C(C2CC(=O)CC(CCc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21)C1CCC(O)CC41
InChIInChI=1S/C49H51NO9/c1-57-44-26-37-39-24-30(53)22-31(14-10-27-11-17-42(54)45(20-27)58-19-18-51)59-46(56)9-5-3-7-35-32-6-2-4-8-41(32)50-49(35)48(40(37)25-43(44)55)34-15-12-28-21-38(34)47(39)33-16-13-29(52)23-36(28)33/h2,4,6,8,11-12,15,17,20,25-26,28-29,31,33,36,38-39,47,50-52,54-55H,7,9-10,13-14,16,18-19,21-24H2,1H3
InChIKeyPKOBMZLCAJNCFR-UHFFFAOYSA-N
XLogP7.30
TPSA158.54 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.94
LogP ≤ 57.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-16-oxa-3-azaoctacyclo[19.11.6.229,32.02,10.04,9.022,31.023,28.033,38]tetraconta-1(32),2(10),4,6,8,33,35,37,39-nonaen-12-yne-15,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-16-oxa-3-azaoctacyclo[19.11.6.229,32.02,10.04,9.022,31.023,28.033,38]tetraconta-1(32),2(10),4,6,8,33,35,37,39-nonaen-12-yne-15,19-dione?
The IUPAC name of 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-16-oxa-3-azaoctacyclo[19.11.6.229,32.02,10.04,9.022,31.023,28.033,38]tetraconta-1(32),2(10),4,6,8,33,35,37,39-nonaen-12-yne-15,19-dione (CID 162827026) is 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-16-oxa-3-azaoctacyclo[19.11.6.229,32.02,10.04,9.022,31.023,28.033,38]tetraconta-1(32),2(10),4,6,8,33,35,37,39-nonaen-12-yne-15,19-dione.
What is the SMILES notation for 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-16-oxa-3-azaoctacyclo[19.11.6.229,32.02,10.04,9.022,31.023,28.033,38]tetraconta-1(32),2(10),4,6,8,33,35,37,39-nonaen-12-yne-15,19-dione?
The canonical SMILES for 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-16-oxa-3-azaoctacyclo[19.11.6.229,32.02,10.04,9.022,31.023,28.033,38]tetraconta-1(32),2(10),4,6,8,33,35,37,39-nonaen-12-yne-15,19-dione is COc1cc2c(cc1O)C1=C3C=CC4CC3C(C2CC(=O)CC(CCc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21)C1CCC(O)CC41.
What is the InChIKey of 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-16-oxa-3-azaoctacyclo[19.11.6.229,32.02,10.04,9.022,31.023,28.033,38]tetraconta-1(32),2(10),4,6,8,33,35,37,39-nonaen-12-yne-15,19-dione?
The InChIKey is PKOBMZLCAJNCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51NO9/c1-57-44-26-37-39-24-30(53)22-31(14-10-27-11-17-42(54)45(20-27)58-19-18-51)59-46(56)9-5-3-7-35-32-6-2-4-8-41(32)50-49(35)48(40(37)25-43(44)55)34-15-12-28-21-38(34)47(39)33-16-13-29(52)23-36(28)33/h2,4,6,8,11-12,15,17,20,25-26,28-29,31,33,36,38-39,47,50-52,54-55H,7,9-10,13-14,16,18-19,21-24H2,1H3.
What are the key properties of 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-16-oxa-3-azaoctacyclo[19.11.6.229,32.02,10.04,9.022,31.023,28.033,38]tetraconta-1(32),2(10),4,6,8,33,35,37,39-nonaen-12-yne-15,19-dione?
26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-16-oxa-3-azaoctacyclo[19.11.6.229,32.02,10.04,9.022,31.023,28.033,38]tetraconta-1(32),2(10),4,6,8,33,35,37,39-nonaen-12-yne-15,19-dione has a molecular weight of 797.94 g/mol, XLogP of 7.30, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-16-oxa-3-azaoctacyclo[19.11.6.229,32.02,10.04,9.022,31.023,28.033,38]tetraconta-1(32),2(10),4,6,8,33,35,37,39-nonaen-12-yne-15,19-dione is sourced from PubChem (CID 162827026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).