[(3S)-3,4,5-triacetyloxy-6-[2-[2-[2-[1-[(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate

C55H62N6O14 — CID 144605918

IUPAC[(3S)-3,4,5-triacetyloxy-6-[2-[2-[2-[1-[(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OCCOCCOCCc2cn(CN3C(=O)c4ccccc4C34c3cc5c6c(c3Oc3c4cc4c7c3CCCN7CCC4)CCCN6CCC5)nn2)=C(OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C55H62N6O14/c1-32(62)70-30-45-50(71-33(2)63)51(72-34(3)64)52(73-35(4)65)54(74-45)69-26-25-68-24-23-67-22-17-38-29-60(57-56-38)31-61-53(66)39-13-5-6-16-42(39)55(61)43-27-36-11-7-18-58-20-9-14-40(46(36)58)48(43)75-49-41-15-10-21-59-19-8-12-37(47(41)59)28-44(49)55/h5-6,13,16,27-29,45,50-51H,7-12,14-15,17-26,30-31H2,1-4H3/t45?,50-,51?/m0/s1
InChIKeySZRPJQMTMPAEKD-IUALQDBYSA-N
MW1031.13 g/mol
LogP5.34
Rot. Bonds17

About [(3S)-3,4,5-triacetyloxy-6-[2-[2-[2-[1-[(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate

[(3S)-3,4,5-triacetyloxy-6-[2-[2-[2-[1-[(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 144605918) has the molecular formula C55H62N6O14 and a molecular weight of 1031.13 g/mol. Its IUPAC name is [(3S)-3,4,5-triacetyloxy-6-[2-[2-[2-[1-[(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S)-3,4,5-triacetyloxy-6-[2-[2-[2-[1-[(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID144605918
Molecular FormulaC55H62N6O14
Molecular Weight1031.13 g/mol
Exact Mass1030.43
IUPAC Name[(3S)-3,4,5-triacetyloxy-6-[2-[2-[2-[1-[(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OCCOCCOCCc2cn(CN3C(=O)c4ccccc4C34c3cc5c6c(c3Oc3c4cc4c7c3CCCN7CCC4)CCCN6CCC5)nn2)=C(OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C55H62N6O14/c1-32(62)70-30-45-50(71-33(2)63)51(72-34(3)64)52(73-35(4)65)54(74-45)69-26-25-68-24-23-67-22-17-38-29-60(57-56-38)31-61-53(66)39-13-5-6-16-42(39)55(61)43-27-36-11-7-18-58-20-9-14-40(46(36)58)48(43)75-49-41-15-10-21-59-19-8-12-37(47(41)59)28-44(49)55/h5-6,13,16,27-29,45,50-51H,7-12,14-15,17-26,30-31H2,1-4H3/t45?,50-,51?/m0/s1
InChIKeySZRPJQMTMPAEKD-IUALQDBYSA-N
XLogP5.34
TPSA208.85 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.13
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3S)-3,4,5-triacetyloxy-6-[2-[2-[2-[1-[(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate with MolForge

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Related Compounds

2'-(2-methoxyethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
CID 146670374
(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)urea
CID 78426148
2'-aminospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
CID 162692221
2'-prop-2-enylspiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
CID 144605931
8,11-bis(diethylamino)-2'-[6-[1-[4-[4-[(E)-2-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]ethenyl]phenoxy]butyl]triazol-4-yl]-2-pyridinyl]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
CID 102306636
3',6'-bis(diethylamino)-2-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]spiro[isoindole-3,9'-xanthene]-1-one
CID 123902091
N-[6-[4-[6-[(3,5-ditert-butylphenyl)azaniumyl]hexyl]triazol-1-yl]hexyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carboximidate
CID 101474206
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[2-[4-[[4-[(E)-1,2-diphenyl-2-[4-[[1-[2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]triazol-4-yl]methoxy]phenyl]ethenyl]phenoxy]methyl]triazol-1-yl]ethylsulfanyl]oxan-2-yl]methyl acetate
CID 53348883
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)-6-hydroxyoxan-2-yl]methyl acetate
CID 56993248
[3,4,5-triacetyloxy-6-(3,4-dihydro-2H-quinolin-1-yl)oxan-2-yl]methyl acetate
CID 595511
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-hexyltriazol-1-yl)oxolan-2-yl]methyl acetate
CID 175676775
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]oxan-2-yl]methyl acetate
CID 101251823

Frequently Asked Questions

What is the IUPAC name of [(3S)-3,4,5-triacetyloxy-6-[2-[2-[2-[1-[(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(3S)-3,4,5-triacetyloxy-6-[2-[2-[2-[1-[(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate (CID 144605918) is [(3S)-3,4,5-triacetyloxy-6-[2-[2-[2-[1-[(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(3S)-3,4,5-triacetyloxy-6-[2-[2-[2-[1-[(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(3S)-3,4,5-triacetyloxy-6-[2-[2-[2-[1-[(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OCC1OC(OCCOCCOCCc2cn(CN3C(=O)c4ccccc4C34c3cc5c6c(c3Oc3c4cc4c7c3CCCN7CCC4)CCCN6CCC5)nn2)=C(OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3S)-3,4,5-triacetyloxy-6-[2-[2-[2-[1-[(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is SZRPJQMTMPAEKD-IUALQDBYSA-N. The full InChI is InChI=1S/C55H62N6O14/c1-32(62)70-30-45-50(71-33(2)63)51(72-34(3)64)52(73-35(4)65)54(74-45)69-26-25-68-24-23-67-22-17-38-29-60(57-56-38)31-61-53(66)39-13-5-6-16-42(39)55(61)43-27-36-11-7-18-58-20-9-14-40(46(36)58)48(43)75-49-41-15-10-21-59-19-8-12-37(47(41)59)28-44(49)55/h5-6,13,16,27-29,45,50-51H,7-12,14-15,17-26,30-31H2,1-4H3/t45?,50-,51?/m0/s1.
What are the key properties of [(3S)-3,4,5-triacetyloxy-6-[2-[2-[2-[1-[(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
[(3S)-3,4,5-triacetyloxy-6-[2-[2-[2-[1-[(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 1031.13 g/mol, XLogP of 5.34, 17 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,4,5-triacetyloxy-6-[2-[2-[2-[1-[(3'-oxospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,1'-isoindole]-2'-yl)methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 144605918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).