(1S,18E,20R,22R,23R)-29-(diaminomethyl)-3,11,22-trihydroxy-20-[(3R)-3-[(2S)-2-hydroxypropyl]octyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate

C54H66N3O7S2- — CID 162795262

IUPAC(1S,18E,20R,22R,23R)-29-(diaminomethyl)-3,11,22-trihydroxy-20-[(3R)-3-[(2S)-2-hydroxypropyl]octyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate
SMILESCCCCC[C@H](CC[C@@]12/C=C\C(=O)CCc3ccc(O)c(c3)OCCc3ccc(O)c(c3)[C@H]3CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)c(cc43)CSSC[C@H](C1)[C@H](O)C2)C[C@H](C)O
InChIInChI=1S/C54H67N3O7S2/c1-3-4-5-7-35(24-34(2)58)16-20-54-21-17-41(59)13-10-36-12-15-49(61)52(26-36)64-23-19-37-11-14-48(60)46(25-37)45-29-50(62)42-18-22-57-47(42)9-6-8-38-27-44(53(55)56)39(28-43(38)45)32-65-66-33-40(30-54)51(63)31-54/h11-12,14-15,17-18,21-22,25-28,34-35,40,45,51,53,58,60-63H,3-5,7,9-10,13,16,19-20,23-24,29-33,55-56H2,1-2H3/p-1/b21-17-,50-42?/t34-,35+,40-,45-,51+,54+/m0/s1
InChIKeyUQNHOWRPXREJIF-QBAYGVIUSA-M
MW933.27 g/mol
LogP8.95
Rot. Bonds10

About (1S,18E,20R,22R,23R)-29-(diaminomethyl)-3,11,22-trihydroxy-20-[(3R)-3-[(2S)-2-hydroxypropyl]octyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate

(1S,18E,20R,22R,23R)-29-(diaminomethyl)-3,11,22-trihydroxy-20-[(3R)-3-[(2S)-2-hydroxypropyl]octyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate (PubChem CID 162795262) has the molecular formula C54H66N3O7S2- and a molecular weight of 933.27 g/mol. Its IUPAC name is (1S,18E,20R,22R,23R)-29-(diaminomethyl)-3,11,22-trihydroxy-20-[(3R)-3-[(2S)-2-hydroxypropyl]octyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate.

Molecular Properties

Compound Name(1S,18E,20R,22R,23R)-29-(diaminomethyl)-3,11,22-trihydroxy-20-[(3R)-3-[(2S)-2-hydroxypropyl]octyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate
PubChem CID162795262
Molecular FormulaC54H66N3O7S2-
Molecular Weight933.27 g/mol
Exact Mass932.43
IUPAC Name(1S,18E,20R,22R,23R)-29-(diaminomethyl)-3,11,22-trihydroxy-20-[(3R)-3-[(2S)-2-hydroxypropyl]octyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate
SMILESCCCCC[C@H](CC[C@@]12/C=C\C(=O)CCc3ccc(O)c(c3)OCCc3ccc(O)c(c3)[C@H]3CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)c(cc43)CSSC[C@H](C1)[C@H](O)C2)C[C@H](C)O
InChIInChI=1S/C54H67N3O7S2/c1-3-4-5-7-35(24-34(2)58)16-20-54-21-17-41(59)13-10-36-12-15-49(61)52(26-36)64-23-19-37-11-14-48(60)46(25-37)45-29-50(62)42-18-22-57-47(42)9-6-8-38-27-44(53(55)56)39(28-43(38)45)32-65-66-33-40(30-54)51(63)31-54/h11-12,14-15,17-18,21-22,25-28,34-35,40,45,51,53,58,60-63H,3-5,7,9-10,13,16,19-20,23-24,29-33,55-56H2,1-2H3/p-1/b21-17-,50-42?/t34-,35+,40-,45-,51+,54+/m0/s1
InChIKeyUQNHOWRPXREJIF-QBAYGVIUSA-M
XLogP8.95
TPSA194.68 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500933.27
LogP ≤ 58.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,18E,20R,22R,23R)-29-(diaminomethyl)-3,11,22-trihydroxy-20-[(3R)-3-[(2S)-2-hydroxypropyl]octyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,18E,20R,22R,23R)-29-(diaminomethyl)-3,11,22-trihydroxy-20-[(3R)-3-[(2S)-2-hydroxypropyl]octyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate?
The IUPAC name of (1S,18E,20R,22R,23R)-29-(diaminomethyl)-3,11,22-trihydroxy-20-[(3R)-3-[(2S)-2-hydroxypropyl]octyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate (CID 162795262) is (1S,18E,20R,22R,23R)-29-(diaminomethyl)-3,11,22-trihydroxy-20-[(3R)-3-[(2S)-2-hydroxypropyl]octyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate.
What is the SMILES notation for (1S,18E,20R,22R,23R)-29-(diaminomethyl)-3,11,22-trihydroxy-20-[(3R)-3-[(2S)-2-hydroxypropyl]octyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate?
The canonical SMILES for (1S,18E,20R,22R,23R)-29-(diaminomethyl)-3,11,22-trihydroxy-20-[(3R)-3-[(2S)-2-hydroxypropyl]octyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate is CCCCC[C@H](CC[C@@]12/C=C\C(=O)CCc3ccc(O)c(c3)OCCc3ccc(O)c(c3)[C@H]3CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)c(cc43)CSSC[C@H](C1)[C@H](O)C2)C[C@H](C)O.
What is the InChIKey of (1S,18E,20R,22R,23R)-29-(diaminomethyl)-3,11,22-trihydroxy-20-[(3R)-3-[(2S)-2-hydroxypropyl]octyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate?
The InChIKey is UQNHOWRPXREJIF-QBAYGVIUSA-M. The full InChI is InChI=1S/C54H67N3O7S2/c1-3-4-5-7-35(24-34(2)58)16-20-54-21-17-41(59)13-10-36-12-15-49(61)52(26-36)64-23-19-37-11-14-48(60)46(25-37)45-29-50(62)42-18-22-57-47(42)9-6-8-38-27-44(53(55)56)39(28-43(38)45)32-65-66-33-40(30-54)51(63)31-54/h11-12,14-15,17-18,21-22,25-28,34-35,40,45,51,53,58,60-63H,3-5,7,9-10,13,16,19-20,23-24,29-33,55-56H2,1-2H3/p-1/b21-17-,50-42?/t34-,35+,40-,45-,51+,54+/m0/s1.
What are the key properties of (1S,18E,20R,22R,23R)-29-(diaminomethyl)-3,11,22-trihydroxy-20-[(3R)-3-[(2S)-2-hydroxypropyl]octyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate?
(1S,18E,20R,22R,23R)-29-(diaminomethyl)-3,11,22-trihydroxy-20-[(3R)-3-[(2S)-2-hydroxypropyl]octyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate has a molecular weight of 933.27 g/mol, XLogP of 8.95, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,18E,20R,22R,23R)-29-(diaminomethyl)-3,11,22-trihydroxy-20-[(3R)-3-[(2S)-2-hydroxypropyl]octyl]-17-oxo-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35,37,39-tridecaen-32-yn-40-olate is sourced from PubChem (CID 162795262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).