(1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-3-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenyl]carbamothioylamino]-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,26,29,32,35-hexaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8,24-pentaen-24-olate

C60H70N12O13S2 — CID 139031332

IUPAC(1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-3-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenyl]carbamothioylamino]-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,26,29,32,35-hexaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8,24-pentaen-24-olate
SMILESC[C@@H]1NC(=O)[C@H](C[C@@](C)(O)CNC(=S)Nc2ccc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)O)c2)NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)SC[C@H](NC(=O)[C@@H]([C@H](C)O)NC1=O)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](C)/C([O-])=N/2
InChIInChI=1S/C60H70N12O13S2/c1-28-50(75)65-42-23-39-35-11-9-10-12-41(35)68-56(39)87-26-44(57(81)72-25-34(74)22-45(72)54(79)63-28)67-55(80)49(30(3)73)69-51(76)29(2)62-53(78)43(66-52(42)77)24-60(4,84)27-61-59(86)64-31-13-16-36(40(19-31)58(82)83)48-37-17-14-32(70(5)6)20-46(37)85-47-21-33(71(7)8)15-18-38(47)48/h9-21,28-30,34,42-45,49,68,73-74,84H,22-27H2,1-8H3,(H8,61,62,63,65,66,67,69,75,76,77,78,79,80,82,83,86)/t28-,29-,30-,34-,42-,43-,44-,45-,49+,60+/m0/s1
InChIKeyABOIXMVAWMJIMU-IZZNSDNCSA-N
MW1231.42 g/mol
LogP0.21
Rot. Bonds9

About (1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-3-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenyl]carbamothioylamino]-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,26,29,32,35-hexaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8,24-pentaen-24-olate

(1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-3-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenyl]carbamothioylamino]-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,26,29,32,35-hexaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8,24-pentaen-24-olate (PubChem CID 139031332) has the molecular formula C60H70N12O13S2 and a molecular weight of 1231.42 g/mol. Its IUPAC name is (1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-3-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenyl]carbamothioylamino]-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,26,29,32,35-hexaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8,24-pentaen-24-olate.

Molecular Properties

Compound Name(1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-3-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenyl]carbamothioylamino]-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,26,29,32,35-hexaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8,24-pentaen-24-olate
PubChem CID139031332
Molecular FormulaC60H70N12O13S2
Molecular Weight1231.42 g/mol
Exact Mass1230.46
IUPAC Name(1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-3-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenyl]carbamothioylamino]-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,26,29,32,35-hexaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8,24-pentaen-24-olate
SMILESC[C@@H]1NC(=O)[C@H](C[C@@](C)(O)CNC(=S)Nc2ccc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)O)c2)NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)SC[C@H](NC(=O)[C@@H]([C@H](C)O)NC1=O)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](C)/C([O-])=N/2
InChIInChI=1S/C60H70N12O13S2/c1-28-50(75)65-42-23-39-35-11-9-10-12-41(35)68-56(39)87-26-44(57(81)72-25-34(74)22-45(72)54(79)63-28)67-55(80)49(30(3)73)69-51(76)29(2)62-53(78)43(66-52(42)77)24-60(4,84)27-61-59(86)64-31-13-16-36(40(19-31)58(82)83)48-37-17-14-32(70(5)6)20-46(37)85-47-21-33(71(7)8)15-18-38(47)48/h9-21,28-30,34,42-45,49,68,73-74,84H,22-27H2,1-8H3,(H8,61,62,63,65,66,67,69,75,76,77,78,79,80,82,83,86)/t28-,29-,30-,34-,42-,43-,44-,45-,49+,60+/m0/s1
InChIKeyABOIXMVAWMJIMU-IZZNSDNCSA-N
XLogP0.21
TPSA358.46 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.42
LogP ≤ 50.21
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-3-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenyl]carbamothioylamino]-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,26,29,32,35-hexaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8,24-pentaen-24-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-3-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenyl]carbamothioylamino]-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,26,29,32,35-hexaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8,24-pentaen-24-olate?
The IUPAC name of (1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-3-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenyl]carbamothioylamino]-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,26,29,32,35-hexaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8,24-pentaen-24-olate (CID 139031332) is (1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-3-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenyl]carbamothioylamino]-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,26,29,32,35-hexaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8,24-pentaen-24-olate.
What is the SMILES notation for (1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-3-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenyl]carbamothioylamino]-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,26,29,32,35-hexaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8,24-pentaen-24-olate?
The canonical SMILES for (1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-3-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenyl]carbamothioylamino]-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,26,29,32,35-hexaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8,24-pentaen-24-olate is C[C@@H]1NC(=O)[C@H](C[C@@](C)(O)CNC(=S)Nc2ccc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)O)c2)NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)SC[C@H](NC(=O)[C@@H]([C@H](C)O)NC1=O)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](C)/C([O-])=N/2.
What is the InChIKey of (1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-3-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenyl]carbamothioylamino]-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,26,29,32,35-hexaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8,24-pentaen-24-olate?
The InChIKey is ABOIXMVAWMJIMU-IZZNSDNCSA-N. The full InChI is InChI=1S/C60H70N12O13S2/c1-28-50(75)65-42-23-39-35-11-9-10-12-41(35)68-56(39)87-26-44(57(81)72-25-34(74)22-45(72)54(79)63-28)67-55(80)49(30(3)73)69-51(76)29(2)62-53(78)43(66-52(42)77)24-60(4,84)27-61-59(86)64-31-13-16-36(40(19-31)58(82)83)48-37-17-14-32(70(5)6)20-46(37)85-47-21-33(71(7)8)15-18-38(47)48/h9-21,28-30,34,42-45,49,68,73-74,84H,22-27H2,1-8H3,(H8,61,62,63,65,66,67,69,75,76,77,78,79,80,82,83,86)/t28-,29-,30-,34-,42-,43-,44-,45-,49+,60+/m0/s1.
What are the key properties of (1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-3-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenyl]carbamothioylamino]-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,26,29,32,35-hexaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8,24-pentaen-24-olate?
(1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-3-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenyl]carbamothioylamino]-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,26,29,32,35-hexaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8,24-pentaen-24-olate has a molecular weight of 1231.42 g/mol, XLogP of 0.21, 9 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-3-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenyl]carbamothioylamino]-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,26,29,32,35-hexaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8,24-pentaen-24-olate is sourced from PubChem (CID 139031332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).