[(1S,2R,12R,32R)-7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] (Z)-2-methylbut-2-enoate

C41H42N4O8 — CID 162791918

IUPAC[(1S,2R,12R,32R)-7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)Cc2ccnc(N)c2C2=C[C@@H](CCOC)C4=C2[C@@H](Cc2cnc(N)cc2C4)[C@]1(C)O3
InChIInChI=1S/C41H42N4O8/c1-5-19(2)40(49)52-31-16-27-36(48)35-30(47)15-24(18-46)51-38(35)28-11-21-6-8-44-39(43)33(21)26-10-20(7-9-50-4)25-12-22-14-32(42)45-17-23(22)13-29(34(25)26)41(31,3)53-37(27)28/h5-6,8,10,14-15,17,20,29,31,46,48H,7,9,11-13,16,18H2,1-4H3,(H2,42,45)(H2,43,44)/b19-5-/t20-,29-,31-,41+/m1/s1
InChIKeyZNBWOTPWJPXXPX-KNHCEZLVSA-N
MW718.81 g/mol
LogP4.88
Rot. Bonds6

About [(1S,2R,12R,32R)-7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] (Z)-2-methylbut-2-enoate

[(1S,2R,12R,32R)-7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162791918) has the molecular formula C41H42N4O8 and a molecular weight of 718.81 g/mol. Its IUPAC name is [(1S,2R,12R,32R)-7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2R,12R,32R)-7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] (Z)-2-methylbut-2-enoate
PubChem CID162791918
Molecular FormulaC41H42N4O8
Molecular Weight718.81 g/mol
Exact Mass718.30
IUPAC Name[(1S,2R,12R,32R)-7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)Cc2ccnc(N)c2C2=C[C@@H](CCOC)C4=C2[C@@H](Cc2cnc(N)cc2C4)[C@]1(C)O3
InChIInChI=1S/C41H42N4O8/c1-5-19(2)40(49)52-31-16-27-36(48)35-30(47)15-24(18-46)51-38(35)28-11-21-6-8-44-39(43)33(21)26-10-20(7-9-50-4)25-12-22-14-32(42)45-17-23(22)13-29(34(25)26)41(31,3)53-37(27)28/h5-6,8,10,14-15,17,20,29,31,46,48H,7,9,11-13,16,18H2,1-4H3,(H2,42,45)(H2,43,44)/b19-5-/t20-,29-,31-,41+/m1/s1
InChIKeyZNBWOTPWJPXXPX-KNHCEZLVSA-N
XLogP4.88
TPSA193.25 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.81
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2R,12R,32R)-7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,12R,32R)-7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,2R,12R,32R)-7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] (Z)-2-methylbut-2-enoate (CID 162791918) is [(1S,2R,12R,32R)-7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2R,12R,32R)-7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2R,12R,32R)-7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)Cc2ccnc(N)c2C2=C[C@@H](CCOC)C4=C2[C@@H](Cc2cnc(N)cc2C4)[C@]1(C)O3.
What is the InChIKey of [(1S,2R,12R,32R)-7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is ZNBWOTPWJPXXPX-KNHCEZLVSA-N. The full InChI is InChI=1S/C41H42N4O8/c1-5-19(2)40(49)52-31-16-27-36(48)35-30(47)15-24(18-46)51-38(35)28-11-21-6-8-44-39(43)33(21)26-10-20(7-9-50-4)25-12-22-14-32(42)45-17-23(22)13-29(34(25)26)41(31,3)53-37(27)28/h5-6,8,10,14-15,17,20,29,31,46,48H,7,9,11-13,16,18H2,1-4H3,(H2,42,45)(H2,43,44)/b19-5-/t20-,29-,31-,41+/m1/s1.
What are the key properties of [(1S,2R,12R,32R)-7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] (Z)-2-methylbut-2-enoate?
[(1S,2R,12R,32R)-7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 718.81 g/mol, XLogP of 4.88, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,12R,32R)-7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162791918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).