(1R,4R,12R,13S,16S)-13-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-triene-9,16-diol

C33H51NO11 — CID 131953408

IUPAC(1R,4R,12R,13S,16S)-13-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-triene-9,16-diol
SMILESC=CCN1C[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C33H51NO11/c1-3-8-34-24-32-29-25-4-5-26(35)30(29)45-31(32)27(6-7-33(32,36)28(34)23-25)44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-10-9-37-2/h3-5,27-28,31,35-36H,1,6-24H2,2H3/t27-,28+,31-,32-,33+/m0/s1
InChIKeyJHKCGFKCTNUATJ-FICMRAMMSA-N
MW637.77 g/mol
LogP1.47
Rot. Bonds24

About (1R,4R,12R,13S,16S)-13-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-triene-9,16-diol

(1R,4R,12R,13S,16S)-13-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-triene-9,16-diol (PubChem CID 131953408) has the molecular formula C33H51NO11 and a molecular weight of 637.77 g/mol. Its IUPAC name is (1R,4R,12R,13S,16S)-13-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-triene-9,16-diol.

Molecular Properties

Compound Name(1R,4R,12R,13S,16S)-13-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-triene-9,16-diol
PubChem CID131953408
Molecular FormulaC33H51NO11
Molecular Weight637.77 g/mol
Exact Mass637.35
IUPAC Name(1R,4R,12R,13S,16S)-13-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-triene-9,16-diol
SMILESC=CCN1C[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C33H51NO11/c1-3-8-34-24-32-29-25-4-5-26(35)30(29)45-31(32)27(6-7-33(32,36)28(34)23-25)44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-10-9-37-2/h3-5,27-28,31,35-36H,1,6-24H2,2H3/t27-,28+,31-,32-,33+/m0/s1
InChIKeyJHKCGFKCTNUATJ-FICMRAMMSA-N
XLogP1.47
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.77
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1R,4R,12R,13S,16S)-13-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-triene-9,16-diol with MolForge

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Related Compounds

(4R,4aS,7R,7aR,12bS)-7-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 46872853
2-[2-[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 156596519
(4aS,7aR,12bS)-3-(cyclobutylmethyl)-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 121326681
(4R,4aS,7S,12bS)-3-(cyclobutylmethyl)-7-(2-methoxyethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 59200819
(4aS,12bS)-7-[2-[2-[2-[2-[2-[[(4aS,7S,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxymethyl]-3-[2-[2-[2-[2-[2-[2-[2-[[(1S,2R,6R)-2-hydroxy-9-methyl-16-prop-2-enyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 159379594
(4aS,7S,7aR,12bS)-9-(hydroxymethyl)-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 154732844
(4aS,7S,7aR,12bS)-7-(2-methoxyethoxy)-3-prop-2-enyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;methane
CID 169423994
CID 163922518
CID 163922518
(4aR,7R,7aS,12bR)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 58012684
(4R,4aS,7S,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 46782421
(4R,4aS,12bS)-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 155933339
(4R,4aS,7S,7aR,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 71750907

Frequently Asked Questions

What is the IUPAC name of (1R,4R,12R,13S,16S)-13-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-triene-9,16-diol?
The IUPAC name of (1R,4R,12R,13S,16S)-13-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-triene-9,16-diol (CID 131953408) is (1R,4R,12R,13S,16S)-13-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-triene-9,16-diol.
What is the SMILES notation for (1R,4R,12R,13S,16S)-13-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-triene-9,16-diol?
The canonical SMILES for (1R,4R,12R,13S,16S)-13-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-triene-9,16-diol is C=CCN1C[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5.
What is the InChIKey of (1R,4R,12R,13S,16S)-13-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-triene-9,16-diol?
The InChIKey is JHKCGFKCTNUATJ-FICMRAMMSA-N. The full InChI is InChI=1S/C33H51NO11/c1-3-8-34-24-32-29-25-4-5-26(35)30(29)45-31(32)27(6-7-33(32,36)28(34)23-25)44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-10-9-37-2/h3-5,27-28,31,35-36H,1,6-24H2,2H3/t27-,28+,31-,32-,33+/m0/s1.
What are the key properties of (1R,4R,12R,13S,16S)-13-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-triene-9,16-diol?
(1R,4R,12R,13S,16S)-13-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-triene-9,16-diol has a molecular weight of 637.77 g/mol, XLogP of 1.47, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,12R,13S,16S)-13-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-triene-9,16-diol is sourced from PubChem (CID 131953408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).