38-amino-50-ethyl-18-methoxy-44-(methylaminomethyl)-22-(2-methylpropyl)-6,53-dioxa-37,39-diazadecacyclo[33.7.6.228,31.11,45.17,11.112,16.115,19.05,42.020,25.027,52]tetrapentaconta-7,9,11(54),15(52),16,18,20,22,24,29,37-undecaen-46-yne-8,13,23,33-tetrol

C59H78N4O7 — CID 162842776

IUPAC38-amino-50-ethyl-18-methoxy-44-(methylaminomethyl)-22-(2-methylpropyl)-6,53-dioxa-37,39-diazadecacyclo[33.7.6.228,31.11,45.17,11.112,16.115,19.05,42.020,25.027,52]tetrapentaconta-7,9,11(54),15(52),16,18,20,22,24,29,37-undecaen-46-yne-8,13,23,33-tetrol
SMILESCCC1CC2C=CC1CC(O)CC1CC#CC3CC4(CCCC(Oc5cc(ccc5O)C5Oc6cc(OC)c7c(c6CC5O)C2Cc2cc(O)c(CC(C)C)cc2-7)C4CCN/C(N)=N/C1)CC3CNC
InChIInChI=1S/C59H78N4O7/c1-6-35-21-37-13-12-36(35)22-43(64)20-34-9-7-10-39-29-59(30-42(39)32-61-4)17-8-11-51(47(59)16-18-62-58(60)63-31-34)69-53-26-38(14-15-48(53)65)57-50(67)27-46-52(70-57)28-54(68-5)56-45-24-41(19-33(2)3)49(66)25-40(45)23-44(37)55(46)56/h12-15,24-26,28,33-37,39,42-44,47,50-51,57,61,64-67H,6,8-9,11,16-23,27,29-32H2,1-5H3,(H3,60,62,63)
InChIKeyKCOLOAGZTLGEMP-UHFFFAOYSA-N
MW955.29 g/mol
LogP9.12
Rot. Bonds6

About 38-amino-50-ethyl-18-methoxy-44-(methylaminomethyl)-22-(2-methylpropyl)-6,53-dioxa-37,39-diazadecacyclo[33.7.6.228,31.11,45.17,11.112,16.115,19.05,42.020,25.027,52]tetrapentaconta-7,9,11(54),15(52),16,18,20,22,24,29,37-undecaen-46-yne-8,13,23,33-tetrol

38-amino-50-ethyl-18-methoxy-44-(methylaminomethyl)-22-(2-methylpropyl)-6,53-dioxa-37,39-diazadecacyclo[33.7.6.228,31.11,45.17,11.112,16.115,19.05,42.020,25.027,52]tetrapentaconta-7,9,11(54),15(52),16,18,20,22,24,29,37-undecaen-46-yne-8,13,23,33-tetrol (PubChem CID 162842776) has the molecular formula C59H78N4O7 and a molecular weight of 955.29 g/mol. Its IUPAC name is 38-amino-50-ethyl-18-methoxy-44-(methylaminomethyl)-22-(2-methylpropyl)-6,53-dioxa-37,39-diazadecacyclo[33.7.6.228,31.11,45.17,11.112,16.115,19.05,42.020,25.027,52]tetrapentaconta-7,9,11(54),15(52),16,18,20,22,24,29,37-undecaen-46-yne-8,13,23,33-tetrol.

Molecular Properties

Compound Name38-amino-50-ethyl-18-methoxy-44-(methylaminomethyl)-22-(2-methylpropyl)-6,53-dioxa-37,39-diazadecacyclo[33.7.6.228,31.11,45.17,11.112,16.115,19.05,42.020,25.027,52]tetrapentaconta-7,9,11(54),15(52),16,18,20,22,24,29,37-undecaen-46-yne-8,13,23,33-tetrol
PubChem CID162842776
Molecular FormulaC59H78N4O7
Molecular Weight955.29 g/mol
Exact Mass954.59
IUPAC Name38-amino-50-ethyl-18-methoxy-44-(methylaminomethyl)-22-(2-methylpropyl)-6,53-dioxa-37,39-diazadecacyclo[33.7.6.228,31.11,45.17,11.112,16.115,19.05,42.020,25.027,52]tetrapentaconta-7,9,11(54),15(52),16,18,20,22,24,29,37-undecaen-46-yne-8,13,23,33-tetrol
SMILESCCC1CC2C=CC1CC(O)CC1CC#CC3CC4(CCCC(Oc5cc(ccc5O)C5Oc6cc(OC)c7c(c6CC5O)C2Cc2cc(O)c(CC(C)C)cc2-7)C4CCN/C(N)=N/C1)CC3CNC
InChIInChI=1S/C59H78N4O7/c1-6-35-21-37-13-12-36(35)22-43(64)20-34-9-7-10-39-29-59(30-42(39)32-61-4)17-8-11-51(47(59)16-18-62-58(60)63-31-34)69-53-26-38(14-15-48(53)65)57-50(67)27-46-52(70-57)28-54(68-5)56-45-24-41(19-33(2)3)49(66)25-40(45)23-44(37)55(46)56/h12-15,24-26,28,33-37,39,42-44,47,50-51,57,61,64-67H,6,8-9,11,16-23,27,29-32H2,1-5H3,(H3,60,62,63)
InChIKeyKCOLOAGZTLGEMP-UHFFFAOYSA-N
XLogP9.12
TPSA171.05 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500955.29
LogP ≤ 59.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 38-amino-50-ethyl-18-methoxy-44-(methylaminomethyl)-22-(2-methylpropyl)-6,53-dioxa-37,39-diazadecacyclo[33.7.6.228,31.11,45.17,11.112,16.115,19.05,42.020,25.027,52]tetrapentaconta-7,9,11(54),15(52),16,18,20,22,24,29,37-undecaen-46-yne-8,13,23,33-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 38-amino-50-ethyl-18-methoxy-44-(methylaminomethyl)-22-(2-methylpropyl)-6,53-dioxa-37,39-diazadecacyclo[33.7.6.228,31.11,45.17,11.112,16.115,19.05,42.020,25.027,52]tetrapentaconta-7,9,11(54),15(52),16,18,20,22,24,29,37-undecaen-46-yne-8,13,23,33-tetrol?
The IUPAC name of 38-amino-50-ethyl-18-methoxy-44-(methylaminomethyl)-22-(2-methylpropyl)-6,53-dioxa-37,39-diazadecacyclo[33.7.6.228,31.11,45.17,11.112,16.115,19.05,42.020,25.027,52]tetrapentaconta-7,9,11(54),15(52),16,18,20,22,24,29,37-undecaen-46-yne-8,13,23,33-tetrol (CID 162842776) is 38-amino-50-ethyl-18-methoxy-44-(methylaminomethyl)-22-(2-methylpropyl)-6,53-dioxa-37,39-diazadecacyclo[33.7.6.228,31.11,45.17,11.112,16.115,19.05,42.020,25.027,52]tetrapentaconta-7,9,11(54),15(52),16,18,20,22,24,29,37-undecaen-46-yne-8,13,23,33-tetrol.
What is the SMILES notation for 38-amino-50-ethyl-18-methoxy-44-(methylaminomethyl)-22-(2-methylpropyl)-6,53-dioxa-37,39-diazadecacyclo[33.7.6.228,31.11,45.17,11.112,16.115,19.05,42.020,25.027,52]tetrapentaconta-7,9,11(54),15(52),16,18,20,22,24,29,37-undecaen-46-yne-8,13,23,33-tetrol?
The canonical SMILES for 38-amino-50-ethyl-18-methoxy-44-(methylaminomethyl)-22-(2-methylpropyl)-6,53-dioxa-37,39-diazadecacyclo[33.7.6.228,31.11,45.17,11.112,16.115,19.05,42.020,25.027,52]tetrapentaconta-7,9,11(54),15(52),16,18,20,22,24,29,37-undecaen-46-yne-8,13,23,33-tetrol is CCC1CC2C=CC1CC(O)CC1CC#CC3CC4(CCCC(Oc5cc(ccc5O)C5Oc6cc(OC)c7c(c6CC5O)C2Cc2cc(O)c(CC(C)C)cc2-7)C4CCN/C(N)=N/C1)CC3CNC.
What is the InChIKey of 38-amino-50-ethyl-18-methoxy-44-(methylaminomethyl)-22-(2-methylpropyl)-6,53-dioxa-37,39-diazadecacyclo[33.7.6.228,31.11,45.17,11.112,16.115,19.05,42.020,25.027,52]tetrapentaconta-7,9,11(54),15(52),16,18,20,22,24,29,37-undecaen-46-yne-8,13,23,33-tetrol?
The InChIKey is KCOLOAGZTLGEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H78N4O7/c1-6-35-21-37-13-12-36(35)22-43(64)20-34-9-7-10-39-29-59(30-42(39)32-61-4)17-8-11-51(47(59)16-18-62-58(60)63-31-34)69-53-26-38(14-15-48(53)65)57-50(67)27-46-52(70-57)28-54(68-5)56-45-24-41(19-33(2)3)49(66)25-40(45)23-44(37)55(46)56/h12-15,24-26,28,33-37,39,42-44,47,50-51,57,61,64-67H,6,8-9,11,16-23,27,29-32H2,1-5H3,(H3,60,62,63).
What are the key properties of 38-amino-50-ethyl-18-methoxy-44-(methylaminomethyl)-22-(2-methylpropyl)-6,53-dioxa-37,39-diazadecacyclo[33.7.6.228,31.11,45.17,11.112,16.115,19.05,42.020,25.027,52]tetrapentaconta-7,9,11(54),15(52),16,18,20,22,24,29,37-undecaen-46-yne-8,13,23,33-tetrol?
38-amino-50-ethyl-18-methoxy-44-(methylaminomethyl)-22-(2-methylpropyl)-6,53-dioxa-37,39-diazadecacyclo[33.7.6.228,31.11,45.17,11.112,16.115,19.05,42.020,25.027,52]tetrapentaconta-7,9,11(54),15(52),16,18,20,22,24,29,37-undecaen-46-yne-8,13,23,33-tetrol has a molecular weight of 955.29 g/mol, XLogP of 9.12, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 38-amino-50-ethyl-18-methoxy-44-(methylaminomethyl)-22-(2-methylpropyl)-6,53-dioxa-37,39-diazadecacyclo[33.7.6.228,31.11,45.17,11.112,16.115,19.05,42.020,25.027,52]tetrapentaconta-7,9,11(54),15(52),16,18,20,22,24,29,37-undecaen-46-yne-8,13,23,33-tetrol is sourced from PubChem (CID 162842776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).