(1S,2R,3S,22R,39E,41S,42S,44R,46S,47R,51S,52S,54R,57R,58R,66S,67R)-81-(diaminomethyl)-2,24,32,46-tetrahydroxy-66-(hydroxymethyl)spiro[30-oxa-5,6,69,70-tetrathia-16-azapentadecacyclo[50.18.5.28,11.12,41.13,41.123,27.131,35.010,22.015,19.042,72.044,58.046,54.047,51.057,67.060,65]henoctaconta-8,10,15(19),17,23,25,27(79),31,33,35(78),39,60,62,64,71,80-hexadecaen-12,74-diyne-50,1'-cyclopentane]-20,38-dione

C81H91N3O8S4 — CID 163060650

IUPAC(1S,2R,3S,22R,39E,41S,42S,44R,46S,47R,51S,52S,54R,57R,58R,66S,67R)-81-(diaminomethyl)-2,24,32,46-tetrahydroxy-66-(hydroxymethyl)spiro[30-oxa-5,6,69,70-tetrathia-16-azapentadecacyclo[50.18.5.28,11.12,41.13,41.123,27.131,35.010,22.015,19.042,72.044,58.046,54.047,51.057,67.060,65]henoctaconta-8,10,15(19),17,23,25,27(79),31,33,35(78),39,60,62,64,71,80-hexadecaen-12,74-diyne-50,1'-cyclopentane]-20,38-dione
SMILESNC(N)c1cc2c3cc1CSSC[C@H]1C[C@@]4(/C=C/C(=O)CCc5ccc(O)c(c5)OCCc5ccc(O)c(c5)[C@@H]3CC(=O)c3cc[nH]c3CC#C2)C[C@]1(O)[C@@H]1C=C2CC#C[C@H]3C[C@H]5CC[C@@H]6[C@H](Cc7ccccc7[C@@H](CO)[C@@H]6CSS1)[C@H](C[C@@H]24)C[C@@]5(O)[C@@H]1CCC2(CCCC2)[C@H]13
InChIInChI=1S/C81H91N3O8S4/c82-77(83)63-35-50-8-6-12-70-60(23-29-84-70)73(89)39-64-61(50)36-54(63)43-93-94-44-56-41-79(27-21-57(86)17-13-47-15-20-72(88)74(32-47)92-30-24-48-14-19-71(87)65(64)31-48)46-81(56,91)75-38-51-9-5-10-52-33-55-16-18-59-62(34-49-7-1-2-11-58(49)66(42-85)67(59)45-95-96-75)53(37-69(51)79)40-80(55,90)68-22-28-78(76(52)68)25-3-4-26-78/h1-2,7,11,14-15,19-21,23,27,29,31-32,35-36,38,52-53,55-56,59,62,64,66-69,75-77,84-85,87-88,90-91H,3-4,9,12-13,16-18,22,24-26,28,30,33-34,37,39-46,82-83H2/b27-21+/t52-,53+,55+,56+,59+,62+,64+,66+,67+,68+,69-,75-,76-,79-,80-,81+/m0/s1
InChIKeyZAFKJDMEEVJPKL-XGEHKASJSA-N
MW1362.90 g/mol
LogP14.41
Rot. Bonds2

About (1S,2R,3S,22R,39E,41S,42S,44R,46S,47R,51S,52S,54R,57R,58R,66S,67R)-81-(diaminomethyl)-2,24,32,46-tetrahydroxy-66-(hydroxymethyl)spiro[30-oxa-5,6,69,70-tetrathia-16-azapentadecacyclo[50.18.5.28,11.12,41.13,41.123,27.131,35.010,22.015,19.042,72.044,58.046,54.047,51.057,67.060,65]henoctaconta-8,10,15(19),17,23,25,27(79),31,33,35(78),39,60,62,64,71,80-hexadecaen-12,74-diyne-50,1'-cyclopentane]-20,38-dione

(1S,2R,3S,22R,39E,41S,42S,44R,46S,47R,51S,52S,54R,57R,58R,66S,67R)-81-(diaminomethyl)-2,24,32,46-tetrahydroxy-66-(hydroxymethyl)spiro[30-oxa-5,6,69,70-tetrathia-16-azapentadecacyclo[50.18.5.28,11.12,41.13,41.123,27.131,35.010,22.015,19.042,72.044,58.046,54.047,51.057,67.060,65]henoctaconta-8,10,15(19),17,23,25,27(79),31,33,35(78),39,60,62,64,71,80-hexadecaen-12,74-diyne-50,1'-cyclopentane]-20,38-dione (PubChem CID 163060650) has the molecular formula C81H91N3O8S4 and a molecular weight of 1362.90 g/mol. Its IUPAC name is (1S,2R,3S,22R,39E,41S,42S,44R,46S,47R,51S,52S,54R,57R,58R,66S,67R)-81-(diaminomethyl)-2,24,32,46-tetrahydroxy-66-(hydroxymethyl)spiro[30-oxa-5,6,69,70-tetrathia-16-azapentadecacyclo[50.18.5.28,11.12,41.13,41.123,27.131,35.010,22.015,19.042,72.044,58.046,54.047,51.057,67.060,65]henoctaconta-8,10,15(19),17,23,25,27(79),31,33,35(78),39,60,62,64,71,80-hexadecaen-12,74-diyne-50,1'-cyclopentane]-20,38-dione.

Molecular Properties

Compound Name(1S,2R,3S,22R,39E,41S,42S,44R,46S,47R,51S,52S,54R,57R,58R,66S,67R)-81-(diaminomethyl)-2,24,32,46-tetrahydroxy-66-(hydroxymethyl)spiro[30-oxa-5,6,69,70-tetrathia-16-azapentadecacyclo[50.18.5.28,11.12,41.13,41.123,27.131,35.010,22.015,19.042,72.044,58.046,54.047,51.057,67.060,65]henoctaconta-8,10,15(19),17,23,25,27(79),31,33,35(78),39,60,62,64,71,80-hexadecaen-12,74-diyne-50,1'-cyclopentane]-20,38-dione
PubChem CID163060650
Molecular FormulaC81H91N3O8S4
Molecular Weight1362.90 g/mol
Exact Mass1361.57
IUPAC Name(1S,2R,3S,22R,39E,41S,42S,44R,46S,47R,51S,52S,54R,57R,58R,66S,67R)-81-(diaminomethyl)-2,24,32,46-tetrahydroxy-66-(hydroxymethyl)spiro[30-oxa-5,6,69,70-tetrathia-16-azapentadecacyclo[50.18.5.28,11.12,41.13,41.123,27.131,35.010,22.015,19.042,72.044,58.046,54.047,51.057,67.060,65]henoctaconta-8,10,15(19),17,23,25,27(79),31,33,35(78),39,60,62,64,71,80-hexadecaen-12,74-diyne-50,1'-cyclopentane]-20,38-dione
SMILESNC(N)c1cc2c3cc1CSSC[C@H]1C[C@@]4(/C=C/C(=O)CCc5ccc(O)c(c5)OCCc5ccc(O)c(c5)[C@@H]3CC(=O)c3cc[nH]c3CC#C2)C[C@]1(O)[C@@H]1C=C2CC#C[C@H]3C[C@H]5CC[C@@H]6[C@H](Cc7ccccc7[C@@H](CO)[C@@H]6CSS1)[C@H](C[C@@H]24)C[C@@]5(O)[C@@H]1CCC2(CCCC2)[C@H]13
InChIInChI=1S/C81H91N3O8S4/c82-77(83)63-35-50-8-6-12-70-60(23-29-84-70)73(89)39-64-61(50)36-54(63)43-93-94-44-56-41-79(27-21-57(86)17-13-47-15-20-72(88)74(32-47)92-30-24-48-14-19-71(87)65(64)31-48)46-81(56,91)75-38-51-9-5-10-52-33-55-16-18-59-62(34-49-7-1-2-11-58(49)66(42-85)67(59)45-95-96-75)53(37-69(51)79)40-80(55,90)68-22-28-78(76(52)68)25-3-4-26-78/h1-2,7,11,14-15,19-21,23,27,29,31-32,35-36,38,52-53,55-56,59,62,64,66-69,75-77,84-85,87-88,90-91H,3-4,9,12-13,16-18,22,24-26,28,30,33-34,37,39-46,82-83H2/b27-21+/t52-,53+,55+,56+,59+,62+,64+,66+,67+,68+,69-,75-,76-,79-,80-,81+/m0/s1
InChIKeyZAFKJDMEEVJPKL-XGEHKASJSA-N
XLogP14.41
TPSA212.35 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001362.90
LogP ≤ 514.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,22R,39E,41S,42S,44R,46S,47R,51S,52S,54R,57R,58R,66S,67R)-81-(diaminomethyl)-2,24,32,46-tetrahydroxy-66-(hydroxymethyl)spiro[30-oxa-5,6,69,70-tetrathia-16-azapentadecacyclo[50.18.5.28,11.12,41.13,41.123,27.131,35.010,22.015,19.042,72.044,58.046,54.047,51.057,67.060,65]henoctaconta-8,10,15(19),17,23,25,27(79),31,33,35(78),39,60,62,64,71,80-hexadecaen-12,74-diyne-50,1'-cyclopentane]-20,38-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,22R,39E,41S,42S,44R,46S,47R,51S,52S,54R,57R,58R,66S,67R)-81-(diaminomethyl)-2,24,32,46-tetrahydroxy-66-(hydroxymethyl)spiro[30-oxa-5,6,69,70-tetrathia-16-azapentadecacyclo[50.18.5.28,11.12,41.13,41.123,27.131,35.010,22.015,19.042,72.044,58.046,54.047,51.057,67.060,65]henoctaconta-8,10,15(19),17,23,25,27(79),31,33,35(78),39,60,62,64,71,80-hexadecaen-12,74-diyne-50,1'-cyclopentane]-20,38-dione?
The IUPAC name of (1S,2R,3S,22R,39E,41S,42S,44R,46S,47R,51S,52S,54R,57R,58R,66S,67R)-81-(diaminomethyl)-2,24,32,46-tetrahydroxy-66-(hydroxymethyl)spiro[30-oxa-5,6,69,70-tetrathia-16-azapentadecacyclo[50.18.5.28,11.12,41.13,41.123,27.131,35.010,22.015,19.042,72.044,58.046,54.047,51.057,67.060,65]henoctaconta-8,10,15(19),17,23,25,27(79),31,33,35(78),39,60,62,64,71,80-hexadecaen-12,74-diyne-50,1'-cyclopentane]-20,38-dione (CID 163060650) is (1S,2R,3S,22R,39E,41S,42S,44R,46S,47R,51S,52S,54R,57R,58R,66S,67R)-81-(diaminomethyl)-2,24,32,46-tetrahydroxy-66-(hydroxymethyl)spiro[30-oxa-5,6,69,70-tetrathia-16-azapentadecacyclo[50.18.5.28,11.12,41.13,41.123,27.131,35.010,22.015,19.042,72.044,58.046,54.047,51.057,67.060,65]henoctaconta-8,10,15(19),17,23,25,27(79),31,33,35(78),39,60,62,64,71,80-hexadecaen-12,74-diyne-50,1'-cyclopentane]-20,38-dione.
What is the SMILES notation for (1S,2R,3S,22R,39E,41S,42S,44R,46S,47R,51S,52S,54R,57R,58R,66S,67R)-81-(diaminomethyl)-2,24,32,46-tetrahydroxy-66-(hydroxymethyl)spiro[30-oxa-5,6,69,70-tetrathia-16-azapentadecacyclo[50.18.5.28,11.12,41.13,41.123,27.131,35.010,22.015,19.042,72.044,58.046,54.047,51.057,67.060,65]henoctaconta-8,10,15(19),17,23,25,27(79),31,33,35(78),39,60,62,64,71,80-hexadecaen-12,74-diyne-50,1'-cyclopentane]-20,38-dione?
The canonical SMILES for (1S,2R,3S,22R,39E,41S,42S,44R,46S,47R,51S,52S,54R,57R,58R,66S,67R)-81-(diaminomethyl)-2,24,32,46-tetrahydroxy-66-(hydroxymethyl)spiro[30-oxa-5,6,69,70-tetrathia-16-azapentadecacyclo[50.18.5.28,11.12,41.13,41.123,27.131,35.010,22.015,19.042,72.044,58.046,54.047,51.057,67.060,65]henoctaconta-8,10,15(19),17,23,25,27(79),31,33,35(78),39,60,62,64,71,80-hexadecaen-12,74-diyne-50,1'-cyclopentane]-20,38-dione is NC(N)c1cc2c3cc1CSSC[C@H]1C[C@@]4(/C=C/C(=O)CCc5ccc(O)c(c5)OCCc5ccc(O)c(c5)[C@@H]3CC(=O)c3cc[nH]c3CC#C2)C[C@]1(O)[C@@H]1C=C2CC#C[C@H]3C[C@H]5CC[C@@H]6[C@H](Cc7ccccc7[C@@H](CO)[C@@H]6CSS1)[C@H](C[C@@H]24)C[C@@]5(O)[C@@H]1CCC2(CCCC2)[C@H]13.
What is the InChIKey of (1S,2R,3S,22R,39E,41S,42S,44R,46S,47R,51S,52S,54R,57R,58R,66S,67R)-81-(diaminomethyl)-2,24,32,46-tetrahydroxy-66-(hydroxymethyl)spiro[30-oxa-5,6,69,70-tetrathia-16-azapentadecacyclo[50.18.5.28,11.12,41.13,41.123,27.131,35.010,22.015,19.042,72.044,58.046,54.047,51.057,67.060,65]henoctaconta-8,10,15(19),17,23,25,27(79),31,33,35(78),39,60,62,64,71,80-hexadecaen-12,74-diyne-50,1'-cyclopentane]-20,38-dione?
The InChIKey is ZAFKJDMEEVJPKL-XGEHKASJSA-N. The full InChI is InChI=1S/C81H91N3O8S4/c82-77(83)63-35-50-8-6-12-70-60(23-29-84-70)73(89)39-64-61(50)36-54(63)43-93-94-44-56-41-79(27-21-57(86)17-13-47-15-20-72(88)74(32-47)92-30-24-48-14-19-71(87)65(64)31-48)46-81(56,91)75-38-51-9-5-10-52-33-55-16-18-59-62(34-49-7-1-2-11-58(49)66(42-85)67(59)45-95-96-75)53(37-69(51)79)40-80(55,90)68-22-28-78(76(52)68)25-3-4-26-78/h1-2,7,11,14-15,19-21,23,27,29,31-32,35-36,38,52-53,55-56,59,62,64,66-69,75-77,84-85,87-88,90-91H,3-4,9,12-13,16-18,22,24-26,28,30,33-34,37,39-46,82-83H2/b27-21+/t52-,53+,55+,56+,59+,62+,64+,66+,67+,68+,69-,75-,76-,79-,80-,81+/m0/s1.
What are the key properties of (1S,2R,3S,22R,39E,41S,42S,44R,46S,47R,51S,52S,54R,57R,58R,66S,67R)-81-(diaminomethyl)-2,24,32,46-tetrahydroxy-66-(hydroxymethyl)spiro[30-oxa-5,6,69,70-tetrathia-16-azapentadecacyclo[50.18.5.28,11.12,41.13,41.123,27.131,35.010,22.015,19.042,72.044,58.046,54.047,51.057,67.060,65]henoctaconta-8,10,15(19),17,23,25,27(79),31,33,35(78),39,60,62,64,71,80-hexadecaen-12,74-diyne-50,1'-cyclopentane]-20,38-dione?
(1S,2R,3S,22R,39E,41S,42S,44R,46S,47R,51S,52S,54R,57R,58R,66S,67R)-81-(diaminomethyl)-2,24,32,46-tetrahydroxy-66-(hydroxymethyl)spiro[30-oxa-5,6,69,70-tetrathia-16-azapentadecacyclo[50.18.5.28,11.12,41.13,41.123,27.131,35.010,22.015,19.042,72.044,58.046,54.047,51.057,67.060,65]henoctaconta-8,10,15(19),17,23,25,27(79),31,33,35(78),39,60,62,64,71,80-hexadecaen-12,74-diyne-50,1'-cyclopentane]-20,38-dione has a molecular weight of 1362.90 g/mol, XLogP of 14.41, 2 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,22R,39E,41S,42S,44R,46S,47R,51S,52S,54R,57R,58R,66S,67R)-81-(diaminomethyl)-2,24,32,46-tetrahydroxy-66-(hydroxymethyl)spiro[30-oxa-5,6,69,70-tetrathia-16-azapentadecacyclo[50.18.5.28,11.12,41.13,41.123,27.131,35.010,22.015,19.042,72.044,58.046,54.047,51.057,67.060,65]henoctaconta-8,10,15(19),17,23,25,27(79),31,33,35(78),39,60,62,64,71,80-hexadecaen-12,74-diyne-50,1'-cyclopentane]-20,38-dione is sourced from PubChem (CID 163060650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).