6,13,26,33-tetramethoxy-46,53-dimethyl-10,20,30,40,50,60-hexazatridecacyclo[48.10.1.110,17.130,37.03,8.011,16.023,28.031,36.043,48.051,56.057,61.021,63.041,62]trihexaconta-1(60),3(8),4,6,11(16),12,14,17(63),20,23(28),24,26,31(36),32,34,37(62),40,43(48),44,46,51(56),52,54,57(61)-tetracosaene-7,27,47-triol

C63H60N6O7 — CID 163415587

IUPAC6,13,26,33-tetramethoxy-46,53-dimethyl-10,20,30,40,50,60-hexazatridecacyclo[48.10.1.110,17.130,37.03,8.011,16.023,28.031,36.043,48.051,56.057,61.021,63.041,62]trihexaconta-1(60),3(8),4,6,11(16),12,14,17(63),20,23(28),24,26,31(36),32,34,37(62),40,43(48),44,46,51(56),52,54,57(61)-tetracosaene-7,27,47-triol
SMILESCOc1ccc2c3c4n(c2c1)Cc1c(ccc(OC)c1O)CC1=NCCc2c1n(c1cc(OC)ccc21)Cc1c(ccc(OC)c1O)CC1=NCCc2c1n(c1cc(C)ccc21)Cc1c(ccc(C)c1O)CC4=NCC3
InChIInChI=1S/C63H60N6O7/c1-34-7-14-41-44-19-22-65-51-27-37-10-17-56(75-5)62(71)48(37)33-69-55-30-40(74-4)13-16-43(55)46-21-24-66-52(60(46)69)28-38-11-18-57(76-6)63(72)49(38)32-68-54-29-39(73-3)12-15-42(54)45-20-23-64-50(59(45)68)26-36-9-8-35(2)61(70)47(36)31-67(58(44)51)53(41)25-34/h7-18,25,29-30,70-72H,19-24,26-28,31-33H2,1-6H3
InChIKeyJEOZFCAHCYEAMY-UHFFFAOYSA-N
MW1013.21 g/mol
LogP10.54
Rot. Bonds4

About 6,13,26,33-tetramethoxy-46,53-dimethyl-10,20,30,40,50,60-hexazatridecacyclo[48.10.1.110,17.130,37.03,8.011,16.023,28.031,36.043,48.051,56.057,61.021,63.041,62]trihexaconta-1(60),3(8),4,6,11(16),12,14,17(63),20,23(28),24,26,31(36),32,34,37(62),40,43(48),44,46,51(56),52,54,57(61)-tetracosaene-7,27,47-triol

6,13,26,33-tetramethoxy-46,53-dimethyl-10,20,30,40,50,60-hexazatridecacyclo[48.10.1.110,17.130,37.03,8.011,16.023,28.031,36.043,48.051,56.057,61.021,63.041,62]trihexaconta-1(60),3(8),4,6,11(16),12,14,17(63),20,23(28),24,26,31(36),32,34,37(62),40,43(48),44,46,51(56),52,54,57(61)-tetracosaene-7,27,47-triol (PubChem CID 163415587) has the molecular formula C63H60N6O7 and a molecular weight of 1013.21 g/mol. Its IUPAC name is 6,13,26,33-tetramethoxy-46,53-dimethyl-10,20,30,40,50,60-hexazatridecacyclo[48.10.1.110,17.130,37.03,8.011,16.023,28.031,36.043,48.051,56.057,61.021,63.041,62]trihexaconta-1(60),3(8),4,6,11(16),12,14,17(63),20,23(28),24,26,31(36),32,34,37(62),40,43(48),44,46,51(56),52,54,57(61)-tetracosaene-7,27,47-triol.

Molecular Properties

Compound Name6,13,26,33-tetramethoxy-46,53-dimethyl-10,20,30,40,50,60-hexazatridecacyclo[48.10.1.110,17.130,37.03,8.011,16.023,28.031,36.043,48.051,56.057,61.021,63.041,62]trihexaconta-1(60),3(8),4,6,11(16),12,14,17(63),20,23(28),24,26,31(36),32,34,37(62),40,43(48),44,46,51(56),52,54,57(61)-tetracosaene-7,27,47-triol
PubChem CID163415587
Molecular FormulaC63H60N6O7
Molecular Weight1013.21 g/mol
Exact Mass1012.45
IUPAC Name6,13,26,33-tetramethoxy-46,53-dimethyl-10,20,30,40,50,60-hexazatridecacyclo[48.10.1.110,17.130,37.03,8.011,16.023,28.031,36.043,48.051,56.057,61.021,63.041,62]trihexaconta-1(60),3(8),4,6,11(16),12,14,17(63),20,23(28),24,26,31(36),32,34,37(62),40,43(48),44,46,51(56),52,54,57(61)-tetracosaene-7,27,47-triol
SMILESCOc1ccc2c3c4n(c2c1)Cc1c(ccc(OC)c1O)CC1=NCCc2c1n(c1cc(OC)ccc21)Cc1c(ccc(OC)c1O)CC1=NCCc2c1n(c1cc(C)ccc21)Cc1c(ccc(C)c1O)CC4=NCC3
InChIInChI=1S/C63H60N6O7/c1-34-7-14-41-44-19-22-65-51-27-37-10-17-56(75-5)62(71)48(37)33-69-55-30-40(74-4)13-16-43(55)46-21-24-66-52(60(46)69)28-38-11-18-57(76-6)63(72)49(38)32-68-54-29-39(73-3)12-15-42(54)45-20-23-64-50(59(45)68)26-36-9-8-35(2)61(70)47(36)31-67(58(44)51)53(41)25-34/h7-18,25,29-30,70-72H,19-24,26-28,31-33H2,1-6H3
InChIKeyJEOZFCAHCYEAMY-UHFFFAOYSA-N
XLogP10.54
TPSA149.48 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.21
LogP ≤ 510.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 6,13,26,33-tetramethoxy-46,53-dimethyl-10,20,30,40,50,60-hexazatridecacyclo[48.10.1.110,17.130,37.03,8.011,16.023,28.031,36.043,48.051,56.057,61.021,63.041,62]trihexaconta-1(60),3(8),4,6,11(16),12,14,17(63),20,23(28),24,26,31(36),32,34,37(62),40,43(48),44,46,51(56),52,54,57(61)-tetracosaene-7,27,47-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13,26,33-tetramethoxy-46,53-dimethyl-10,20,30,40,50,60-hexazatridecacyclo[48.10.1.110,17.130,37.03,8.011,16.023,28.031,36.043,48.051,56.057,61.021,63.041,62]trihexaconta-1(60),3(8),4,6,11(16),12,14,17(63),20,23(28),24,26,31(36),32,34,37(62),40,43(48),44,46,51(56),52,54,57(61)-tetracosaene-7,27,47-triol?
The IUPAC name of 6,13,26,33-tetramethoxy-46,53-dimethyl-10,20,30,40,50,60-hexazatridecacyclo[48.10.1.110,17.130,37.03,8.011,16.023,28.031,36.043,48.051,56.057,61.021,63.041,62]trihexaconta-1(60),3(8),4,6,11(16),12,14,17(63),20,23(28),24,26,31(36),32,34,37(62),40,43(48),44,46,51(56),52,54,57(61)-tetracosaene-7,27,47-triol (CID 163415587) is 6,13,26,33-tetramethoxy-46,53-dimethyl-10,20,30,40,50,60-hexazatridecacyclo[48.10.1.110,17.130,37.03,8.011,16.023,28.031,36.043,48.051,56.057,61.021,63.041,62]trihexaconta-1(60),3(8),4,6,11(16),12,14,17(63),20,23(28),24,26,31(36),32,34,37(62),40,43(48),44,46,51(56),52,54,57(61)-tetracosaene-7,27,47-triol.
What is the SMILES notation for 6,13,26,33-tetramethoxy-46,53-dimethyl-10,20,30,40,50,60-hexazatridecacyclo[48.10.1.110,17.130,37.03,8.011,16.023,28.031,36.043,48.051,56.057,61.021,63.041,62]trihexaconta-1(60),3(8),4,6,11(16),12,14,17(63),20,23(28),24,26,31(36),32,34,37(62),40,43(48),44,46,51(56),52,54,57(61)-tetracosaene-7,27,47-triol?
The canonical SMILES for 6,13,26,33-tetramethoxy-46,53-dimethyl-10,20,30,40,50,60-hexazatridecacyclo[48.10.1.110,17.130,37.03,8.011,16.023,28.031,36.043,48.051,56.057,61.021,63.041,62]trihexaconta-1(60),3(8),4,6,11(16),12,14,17(63),20,23(28),24,26,31(36),32,34,37(62),40,43(48),44,46,51(56),52,54,57(61)-tetracosaene-7,27,47-triol is COc1ccc2c3c4n(c2c1)Cc1c(ccc(OC)c1O)CC1=NCCc2c1n(c1cc(OC)ccc21)Cc1c(ccc(OC)c1O)CC1=NCCc2c1n(c1cc(C)ccc21)Cc1c(ccc(C)c1O)CC4=NCC3.
What is the InChIKey of 6,13,26,33-tetramethoxy-46,53-dimethyl-10,20,30,40,50,60-hexazatridecacyclo[48.10.1.110,17.130,37.03,8.011,16.023,28.031,36.043,48.051,56.057,61.021,63.041,62]trihexaconta-1(60),3(8),4,6,11(16),12,14,17(63),20,23(28),24,26,31(36),32,34,37(62),40,43(48),44,46,51(56),52,54,57(61)-tetracosaene-7,27,47-triol?
The InChIKey is JEOZFCAHCYEAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H60N6O7/c1-34-7-14-41-44-19-22-65-51-27-37-10-17-56(75-5)62(71)48(37)33-69-55-30-40(74-4)13-16-43(55)46-21-24-66-52(60(46)69)28-38-11-18-57(76-6)63(72)49(38)32-68-54-29-39(73-3)12-15-42(54)45-20-23-64-50(59(45)68)26-36-9-8-35(2)61(70)47(36)31-67(58(44)51)53(41)25-34/h7-18,25,29-30,70-72H,19-24,26-28,31-33H2,1-6H3.
What are the key properties of 6,13,26,33-tetramethoxy-46,53-dimethyl-10,20,30,40,50,60-hexazatridecacyclo[48.10.1.110,17.130,37.03,8.011,16.023,28.031,36.043,48.051,56.057,61.021,63.041,62]trihexaconta-1(60),3(8),4,6,11(16),12,14,17(63),20,23(28),24,26,31(36),32,34,37(62),40,43(48),44,46,51(56),52,54,57(61)-tetracosaene-7,27,47-triol?
6,13,26,33-tetramethoxy-46,53-dimethyl-10,20,30,40,50,60-hexazatridecacyclo[48.10.1.110,17.130,37.03,8.011,16.023,28.031,36.043,48.051,56.057,61.021,63.041,62]trihexaconta-1(60),3(8),4,6,11(16),12,14,17(63),20,23(28),24,26,31(36),32,34,37(62),40,43(48),44,46,51(56),52,54,57(61)-tetracosaene-7,27,47-triol has a molecular weight of 1013.21 g/mol, XLogP of 10.54, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13,26,33-tetramethoxy-46,53-dimethyl-10,20,30,40,50,60-hexazatridecacyclo[48.10.1.110,17.130,37.03,8.011,16.023,28.031,36.043,48.051,56.057,61.021,63.041,62]trihexaconta-1(60),3(8),4,6,11(16),12,14,17(63),20,23(28),24,26,31(36),32,34,37(62),40,43(48),44,46,51(56),52,54,57(61)-tetracosaene-7,27,47-triol is sourced from PubChem (CID 163415587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).