6-[[2-[[8-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetyl]amino]hexanoic acid

C50H63N5O12 — CID 58722205

IUPAC6-[[2-[[8-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetyl]amino]hexanoic acid
SMILESCOC(=O)CN1CCOCCN(CC(=O)OC)c2cc(OCC(=O)NCCCCCC(=O)O)c(C3=C4C=CC(N(C)C)C=C4Oc4cc(N(C)C)ccc43)cc2OCCOc2cc(C)ccc21
InChIInChI=1S/C50H63N5O12/c1-33-12-17-39-44(25-33)64-23-24-65-45-28-38(50-36-15-13-34(52(2)3)26-42(36)67-43-27-35(53(4)5)14-16-37(43)50)41(66-32-46(56)51-18-10-8-9-11-47(57)58)29-40(45)55(31-49(60)62-7)20-22-63-21-19-54(39)30-48(59)61-6/h12-17,25-29,34H,8-11,18-24,30-32H2,1-7H3,(H,51,56)(H,57,58)
InChIKeyBTFNVNATNHHJSM-UHFFFAOYSA-N
MW926.08 g/mol
LogP5.23
Rot. Bonds16

About 6-[[2-[[8-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetyl]amino]hexanoic acid

6-[[2-[[8-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetyl]amino]hexanoic acid (PubChem CID 58722205) has the molecular formula C50H63N5O12 and a molecular weight of 926.08 g/mol. Its IUPAC name is 6-[[2-[[8-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[[8-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetyl]amino]hexanoic acid
PubChem CID58722205
Molecular FormulaC50H63N5O12
Molecular Weight926.08 g/mol
Exact Mass925.45
IUPAC Name6-[[2-[[8-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetyl]amino]hexanoic acid
SMILESCOC(=O)CN1CCOCCN(CC(=O)OC)c2cc(OCC(=O)NCCCCCC(=O)O)c(C3=C4C=CC(N(C)C)C=C4Oc4cc(N(C)C)ccc43)cc2OCCOc2cc(C)ccc21
InChIInChI=1S/C50H63N5O12/c1-33-12-17-39-44(25-33)64-23-24-65-45-28-38(50-36-15-13-34(52(2)3)26-42(36)67-43-27-35(53(4)5)14-16-37(43)50)41(66-32-46(56)51-18-10-8-9-11-47(57)58)29-40(45)55(31-49(60)62-7)20-22-63-21-19-54(39)30-48(59)61-6/h12-17,25-29,34H,8-11,18-24,30-32H2,1-7H3,(H,51,56)(H,57,58)
InChIKeyBTFNVNATNHHJSM-UHFFFAOYSA-N
XLogP5.23
TPSA178.11 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.08
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[2-[[8-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[8-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[[8-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetyl]amino]hexanoic acid (CID 58722205) is 6-[[2-[[8-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[[8-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[[8-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetyl]amino]hexanoic acid is COC(=O)CN1CCOCCN(CC(=O)OC)c2cc(OCC(=O)NCCCCCC(=O)O)c(C3=C4C=CC(N(C)C)C=C4Oc4cc(N(C)C)ccc43)cc2OCCOc2cc(C)ccc21.
What is the InChIKey of 6-[[2-[[8-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetyl]amino]hexanoic acid?
The InChIKey is BTFNVNATNHHJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H63N5O12/c1-33-12-17-39-44(25-33)64-23-24-65-45-28-38(50-36-15-13-34(52(2)3)26-42(36)67-43-27-35(53(4)5)14-16-37(43)50)41(66-32-46(56)51-18-10-8-9-11-47(57)58)29-40(45)55(31-49(60)62-7)20-22-63-21-19-54(39)30-48(59)61-6/h12-17,25-29,34H,8-11,18-24,30-32H2,1-7H3,(H,51,56)(H,57,58).
What are the key properties of 6-[[2-[[8-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetyl]amino]hexanoic acid?
6-[[2-[[8-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetyl]amino]hexanoic acid has a molecular weight of 926.08 g/mol, XLogP of 5.23, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[[8-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetyl]amino]hexanoic acid is sourced from PubChem (CID 58722205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).