(1S,2'R,3'S,4S,14R,18R,19S,22R,23S,33R,34R,35R,39R,43R,44S,48R,49S,50S,51R)-2',18,22,28,43,50,51-heptahydroxy-35-(hydroxymethyl)-49-methyl-3'-(methylaminomethyl)-18-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[41,42-dithia-6,9,31-triazadodecacyclo[42.5.3.11,4.114,48.126,30.131,34.06,10.014,23.019,23.022,47.034,39.044,49]hexapentaconta-7,9,15,26(55),27,29,46-heptaene-33,1'-cyclopentane]-45,54-dione

C66H92N4O11S2 — CID 162886340

IUPAC(1S,2'R,3'S,4S,14R,18R,19S,22R,23S,33R,34R,35R,39R,43R,44S,48R,49S,50S,51R)-2',18,22,28,43,50,51-heptahydroxy-35-(hydroxymethyl)-49-methyl-3'-(methylaminomethyl)-18-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[41,42-dithia-6,9,31-triazadodecacyclo[42.5.3.11,4.114,48.126,30.131,34.06,10.014,23.019,23.022,47.034,39.044,49]hexapentaconta-7,9,15,26(55),27,29,46-heptaene-33,1'-cyclopentane]-45,54-dione
SMILESCNC[C@H]1CC[C@@]2(CN3C(=O)[C@]24[C@H](CO)CCC[C@@H]4CSS[C@H](O)C24C[C@@H](O)[C@@H](O)[C@]56CC[C@@H](Cn7ccnc7CCC[C@]78C=CC[C@](O)([C@H]9O[C@@H]9[C@H](C)C(C)C)[C@H]9CC[C@@](O)(C(=CC2=O)[C@H](C7)[C@@]45C)[C@@]98CCc2cc(O)cc3c2)C6)[C@@H]1O
InChIInChI=1S/C66H92N4O11S2/c1-37(2)38(3)52-55(81-52)63(79)18-8-17-59-16-7-11-51-68-23-24-69(51)33-40-12-19-60(29-40)54(76)48(73)31-62-50(74)28-46(47(30-59)58(60,62)4)65(80)22-15-49(63)64(59,65)21-13-39-25-44(27-45(72)26-39)70-36-61(20-14-41(32-67-5)53(61)75)66(56(70)77)42(34-71)9-6-10-43(66)35-82-83-57(62)78/h8,17,23-28,37-38,40-43,47-49,52-55,57,67,71-73,75-76,78-80H,6-7,9-16,18-22,29-36H2,1-5H3/t38-,40-,41-,42+,43-,47+,48-,49-,52-,53-,54-,55+,57+,58-,59+,60-,61-,62?,63-,64+,65-,66-/m1/s1
InChIKeyBSDUOWCIUGADSS-IHUXVTLQSA-N
MW1181.61 g/mol
LogP7.29
Rot. Bonds6

About (1S,2'R,3'S,4S,14R,18R,19S,22R,23S,33R,34R,35R,39R,43R,44S,48R,49S,50S,51R)-2',18,22,28,43,50,51-heptahydroxy-35-(hydroxymethyl)-49-methyl-3'-(methylaminomethyl)-18-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[41,42-dithia-6,9,31-triazadodecacyclo[42.5.3.11,4.114,48.126,30.131,34.06,10.014,23.019,23.022,47.034,39.044,49]hexapentaconta-7,9,15,26(55),27,29,46-heptaene-33,1'-cyclopentane]-45,54-dione

(1S,2'R,3'S,4S,14R,18R,19S,22R,23S,33R,34R,35R,39R,43R,44S,48R,49S,50S,51R)-2',18,22,28,43,50,51-heptahydroxy-35-(hydroxymethyl)-49-methyl-3'-(methylaminomethyl)-18-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[41,42-dithia-6,9,31-triazadodecacyclo[42.5.3.11,4.114,48.126,30.131,34.06,10.014,23.019,23.022,47.034,39.044,49]hexapentaconta-7,9,15,26(55),27,29,46-heptaene-33,1'-cyclopentane]-45,54-dione (PubChem CID 162886340) has the molecular formula C66H92N4O11S2 and a molecular weight of 1181.61 g/mol. Its IUPAC name is (1S,2'R,3'S,4S,14R,18R,19S,22R,23S,33R,34R,35R,39R,43R,44S,48R,49S,50S,51R)-2',18,22,28,43,50,51-heptahydroxy-35-(hydroxymethyl)-49-methyl-3'-(methylaminomethyl)-18-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[41,42-dithia-6,9,31-triazadodecacyclo[42.5.3.11,4.114,48.126,30.131,34.06,10.014,23.019,23.022,47.034,39.044,49]hexapentaconta-7,9,15,26(55),27,29,46-heptaene-33,1'-cyclopentane]-45,54-dione.

Molecular Properties

Compound Name(1S,2'R,3'S,4S,14R,18R,19S,22R,23S,33R,34R,35R,39R,43R,44S,48R,49S,50S,51R)-2',18,22,28,43,50,51-heptahydroxy-35-(hydroxymethyl)-49-methyl-3'-(methylaminomethyl)-18-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[41,42-dithia-6,9,31-triazadodecacyclo[42.5.3.11,4.114,48.126,30.131,34.06,10.014,23.019,23.022,47.034,39.044,49]hexapentaconta-7,9,15,26(55),27,29,46-heptaene-33,1'-cyclopentane]-45,54-dione
PubChem CID162886340
Molecular FormulaC66H92N4O11S2
Molecular Weight1181.61 g/mol
Exact Mass1180.62
IUPAC Name(1S,2'R,3'S,4S,14R,18R,19S,22R,23S,33R,34R,35R,39R,43R,44S,48R,49S,50S,51R)-2',18,22,28,43,50,51-heptahydroxy-35-(hydroxymethyl)-49-methyl-3'-(methylaminomethyl)-18-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[41,42-dithia-6,9,31-triazadodecacyclo[42.5.3.11,4.114,48.126,30.131,34.06,10.014,23.019,23.022,47.034,39.044,49]hexapentaconta-7,9,15,26(55),27,29,46-heptaene-33,1'-cyclopentane]-45,54-dione
SMILESCNC[C@H]1CC[C@@]2(CN3C(=O)[C@]24[C@H](CO)CCC[C@@H]4CSS[C@H](O)C24C[C@@H](O)[C@@H](O)[C@]56CC[C@@H](Cn7ccnc7CCC[C@]78C=CC[C@](O)([C@H]9O[C@@H]9[C@H](C)C(C)C)[C@H]9CC[C@@](O)(C(=CC2=O)[C@H](C7)[C@@]45C)[C@@]98CCc2cc(O)cc3c2)C6)[C@@H]1O
InChIInChI=1S/C66H92N4O11S2/c1-37(2)38(3)52-55(81-52)63(79)18-8-17-59-16-7-11-51-68-23-24-69(51)33-40-12-19-60(29-40)54(76)48(73)31-62-50(74)28-46(47(30-59)58(60,62)4)65(80)22-15-49(63)64(59,65)21-13-39-25-44(27-45(72)26-39)70-36-61(20-14-41(32-67-5)53(61)75)66(56(70)77)42(34-71)9-6-10-43(66)35-82-83-57(62)78/h8,17,23-28,37-38,40-43,47-49,52-55,57,67,71-73,75-76,78-80H,6-7,9-16,18-22,29-36H2,1-5H3/t38-,40-,41-,42+,43-,47+,48-,49-,52-,53-,54-,55+,57+,58-,59+,60-,61-,62?,63-,64+,65-,66-/m1/s1
InChIKeyBSDUOWCIUGADSS-IHUXVTLQSA-N
XLogP7.29
TPSA241.60 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001181.61
LogP ≤ 57.29
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2'R,3'S,4S,14R,18R,19S,22R,23S,33R,34R,35R,39R,43R,44S,48R,49S,50S,51R)-2',18,22,28,43,50,51-heptahydroxy-35-(hydroxymethyl)-49-methyl-3'-(methylaminomethyl)-18-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[41,42-dithia-6,9,31-triazadodecacyclo[42.5.3.11,4.114,48.126,30.131,34.06,10.014,23.019,23.022,47.034,39.044,49]hexapentaconta-7,9,15,26(55),27,29,46-heptaene-33,1'-cyclopentane]-45,54-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2'R,3'S,4S,14R,18R,19S,22R,23S,33R,34R,35R,39R,43R,44S,48R,49S,50S,51R)-2',18,22,28,43,50,51-heptahydroxy-35-(hydroxymethyl)-49-methyl-3'-(methylaminomethyl)-18-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[41,42-dithia-6,9,31-triazadodecacyclo[42.5.3.11,4.114,48.126,30.131,34.06,10.014,23.019,23.022,47.034,39.044,49]hexapentaconta-7,9,15,26(55),27,29,46-heptaene-33,1'-cyclopentane]-45,54-dione?
The IUPAC name of (1S,2'R,3'S,4S,14R,18R,19S,22R,23S,33R,34R,35R,39R,43R,44S,48R,49S,50S,51R)-2',18,22,28,43,50,51-heptahydroxy-35-(hydroxymethyl)-49-methyl-3'-(methylaminomethyl)-18-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[41,42-dithia-6,9,31-triazadodecacyclo[42.5.3.11,4.114,48.126,30.131,34.06,10.014,23.019,23.022,47.034,39.044,49]hexapentaconta-7,9,15,26(55),27,29,46-heptaene-33,1'-cyclopentane]-45,54-dione (CID 162886340) is (1S,2'R,3'S,4S,14R,18R,19S,22R,23S,33R,34R,35R,39R,43R,44S,48R,49S,50S,51R)-2',18,22,28,43,50,51-heptahydroxy-35-(hydroxymethyl)-49-methyl-3'-(methylaminomethyl)-18-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[41,42-dithia-6,9,31-triazadodecacyclo[42.5.3.11,4.114,48.126,30.131,34.06,10.014,23.019,23.022,47.034,39.044,49]hexapentaconta-7,9,15,26(55),27,29,46-heptaene-33,1'-cyclopentane]-45,54-dione.
What is the SMILES notation for (1S,2'R,3'S,4S,14R,18R,19S,22R,23S,33R,34R,35R,39R,43R,44S,48R,49S,50S,51R)-2',18,22,28,43,50,51-heptahydroxy-35-(hydroxymethyl)-49-methyl-3'-(methylaminomethyl)-18-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[41,42-dithia-6,9,31-triazadodecacyclo[42.5.3.11,4.114,48.126,30.131,34.06,10.014,23.019,23.022,47.034,39.044,49]hexapentaconta-7,9,15,26(55),27,29,46-heptaene-33,1'-cyclopentane]-45,54-dione?
The canonical SMILES for (1S,2'R,3'S,4S,14R,18R,19S,22R,23S,33R,34R,35R,39R,43R,44S,48R,49S,50S,51R)-2',18,22,28,43,50,51-heptahydroxy-35-(hydroxymethyl)-49-methyl-3'-(methylaminomethyl)-18-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[41,42-dithia-6,9,31-triazadodecacyclo[42.5.3.11,4.114,48.126,30.131,34.06,10.014,23.019,23.022,47.034,39.044,49]hexapentaconta-7,9,15,26(55),27,29,46-heptaene-33,1'-cyclopentane]-45,54-dione is CNC[C@H]1CC[C@@]2(CN3C(=O)[C@]24[C@H](CO)CCC[C@@H]4CSS[C@H](O)C24C[C@@H](O)[C@@H](O)[C@]56CC[C@@H](Cn7ccnc7CCC[C@]78C=CC[C@](O)([C@H]9O[C@@H]9[C@H](C)C(C)C)[C@H]9CC[C@@](O)(C(=CC2=O)[C@H](C7)[C@@]45C)[C@@]98CCc2cc(O)cc3c2)C6)[C@@H]1O.
What is the InChIKey of (1S,2'R,3'S,4S,14R,18R,19S,22R,23S,33R,34R,35R,39R,43R,44S,48R,49S,50S,51R)-2',18,22,28,43,50,51-heptahydroxy-35-(hydroxymethyl)-49-methyl-3'-(methylaminomethyl)-18-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[41,42-dithia-6,9,31-triazadodecacyclo[42.5.3.11,4.114,48.126,30.131,34.06,10.014,23.019,23.022,47.034,39.044,49]hexapentaconta-7,9,15,26(55),27,29,46-heptaene-33,1'-cyclopentane]-45,54-dione?
The InChIKey is BSDUOWCIUGADSS-IHUXVTLQSA-N. The full InChI is InChI=1S/C66H92N4O11S2/c1-37(2)38(3)52-55(81-52)63(79)18-8-17-59-16-7-11-51-68-23-24-69(51)33-40-12-19-60(29-40)54(76)48(73)31-62-50(74)28-46(47(30-59)58(60,62)4)65(80)22-15-49(63)64(59,65)21-13-39-25-44(27-45(72)26-39)70-36-61(20-14-41(32-67-5)53(61)75)66(56(70)77)42(34-71)9-6-10-43(66)35-82-83-57(62)78/h8,17,23-28,37-38,40-43,47-49,52-55,57,67,71-73,75-76,78-80H,6-7,9-16,18-22,29-36H2,1-5H3/t38-,40-,41-,42+,43-,47+,48-,49-,52-,53-,54-,55+,57+,58-,59+,60-,61-,62?,63-,64+,65-,66-/m1/s1.
What are the key properties of (1S,2'R,3'S,4S,14R,18R,19S,22R,23S,33R,34R,35R,39R,43R,44S,48R,49S,50S,51R)-2',18,22,28,43,50,51-heptahydroxy-35-(hydroxymethyl)-49-methyl-3'-(methylaminomethyl)-18-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[41,42-dithia-6,9,31-triazadodecacyclo[42.5.3.11,4.114,48.126,30.131,34.06,10.014,23.019,23.022,47.034,39.044,49]hexapentaconta-7,9,15,26(55),27,29,46-heptaene-33,1'-cyclopentane]-45,54-dione?
(1S,2'R,3'S,4S,14R,18R,19S,22R,23S,33R,34R,35R,39R,43R,44S,48R,49S,50S,51R)-2',18,22,28,43,50,51-heptahydroxy-35-(hydroxymethyl)-49-methyl-3'-(methylaminomethyl)-18-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[41,42-dithia-6,9,31-triazadodecacyclo[42.5.3.11,4.114,48.126,30.131,34.06,10.014,23.019,23.022,47.034,39.044,49]hexapentaconta-7,9,15,26(55),27,29,46-heptaene-33,1'-cyclopentane]-45,54-dione has a molecular weight of 1181.61 g/mol, XLogP of 7.29, 6 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2'R,3'S,4S,14R,18R,19S,22R,23S,33R,34R,35R,39R,43R,44S,48R,49S,50S,51R)-2',18,22,28,43,50,51-heptahydroxy-35-(hydroxymethyl)-49-methyl-3'-(methylaminomethyl)-18-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[41,42-dithia-6,9,31-triazadodecacyclo[42.5.3.11,4.114,48.126,30.131,34.06,10.014,23.019,23.022,47.034,39.044,49]hexapentaconta-7,9,15,26(55),27,29,46-heptaene-33,1'-cyclopentane]-45,54-dione is sourced from PubChem (CID 162886340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).