(3Z)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-[[(2R)-2-hydroxy-3-[(1S,14S,18R,20S,23S,28S,34R)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-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-tetraen-28-yl]-2-methylpropyl]carbamothioylimino]cyclohexa-1,4-diene-1-carboxylic acid

C60H70N12O13S2 — CID 138991752

About (3Z)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-[[(2R)-2-hydroxy-3-[(1S,14S,18R,20S,23S,28S,34R)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-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-tetraen-28-yl]-2-methylpropyl]carbamothioylimino]cyclohexa-1,4-diene-1-carboxylic acid

(3Z)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-[[(2R)-2-hydroxy-3-[(1S,14S,18R,20S,23S,28S,34R)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-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-tetraen-28-yl]-2-methylpropyl]carbamothioylimino]cyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 138991752) has the molecular formula C60H70N12O13S2 and a molecular weight of 1231.42 g/mol. Its IUPAC name is (3Z)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-[[(2R)-2-hydroxy-3-[(1S,14S,18R,20S,23S,28S,34R)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-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-tetraen-28-yl]-2-methylpropyl]carbamothioylimino]cyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: (3Z)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-[[(2R)-2-hydroxy-3-[(1S,14S,18R,20S,23S,28S,34R)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-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-tetraen-28-yl]-2-methylpropyl]carbamothioylimino]cyclohexa-1,4-diene-1-carboxylic acid
• PubChem CID: 138991752
• Molecular Formula: C60H70N12O13S2
• Molecular Weight: 1231.42 g/mol
• Exact Mass: 1230.46
• IUPAC Name: (3Z)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-[[(2R)-2-hydroxy-3-[(1S,14S,18R,20S,23S,28S,34R)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-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-tetraen-28-yl]-2-methylpropyl]carbamothioylimino]cyclohexa-1,4-diene-1-carboxylic acid
• SMILES: CC1NC(=O)[C@H](C[C@@](C)(O)CNC(=S)/N=C2/C=CC(=C3c4ccc(N(C)C)cc4Oc4cc(N(C)C)ccc43)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)N2
• InChI: 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,(H,61,86)(H,62,78)(H,63,79)(H,65,75)(H,66,77)(H,67,80)(H,69,76)(H,82,83)/b64-31-/t28-,29?,30-,34+,42-,43-,44+,45-,49+,60+/m0/s1
• InChIKey: VXNOAAMNRGBZOQ-XMOZAMIISA-N
• XLogP: 0.90
• TPSA: 348.79 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.42
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-[[(2R)-2-hydroxy-3-[(1S,14S,18R,20S,23S,28S,34R)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-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-tetraen-28-yl]-2-methylpropyl]carbamothioylimino]cyclohexa-1,4-diene-1-carboxylic acid?

The IUPAC name of (3Z)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-[[(2R)-2-hydroxy-3-[(1S,14S,18R,20S,23S,28S,34R)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-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-tetraen-28-yl]-2-methylpropyl]carbamothioylimino]cyclohexa-1,4-diene-1-carboxylic acid (CID 138991752) is (3Z)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-[[(2R)-2-hydroxy-3-[(1S,14S,18R,20S,23S,28S,34R)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-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-tetraen-28-yl]-2-methylpropyl]carbamothioylimino]cyclohexa-1,4-diene-1-carboxylic acid.

What is the SMILES notation for (3Z)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-[[(2R)-2-hydroxy-3-[(1S,14S,18R,20S,23S,28S,34R)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-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-tetraen-28-yl]-2-methylpropyl]carbamothioylimino]cyclohexa-1,4-diene-1-carboxylic acid?

The canonical SMILES for (3Z)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-[[(2R)-2-hydroxy-3-[(1S,14S,18R,20S,23S,28S,34R)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-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-tetraen-28-yl]-2-methylpropyl]carbamothioylimino]cyclohexa-1,4-diene-1-carboxylic acid is CC1NC(=O)[C@H](C[C@@](C)(O)CNC(=S)/N=C2/C=CC(=C3c4ccc(N(C)C)cc4Oc4cc(N(C)C)ccc43)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)N2.

What is the InChIKey of (3Z)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-[[(2R)-2-hydroxy-3-[(1S,14S,18R,20S,23S,28S,34R)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-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-tetraen-28-yl]-2-methylpropyl]carbamothioylimino]cyclohexa-1,4-diene-1-carboxylic acid?

The InChIKey is VXNOAAMNRGBZOQ-XMOZAMIISA-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,(H,61,86)(H,62,78)(H,63,79)(H,65,75)(H,66,77)(H,67,80)(H,69,76)(H,82,83)/b64-31-/t28-,29?,30-,34+,42-,43-,44+,45-,49+,60+/m0/s1.

What are the key properties of (3Z)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-[[(2R)-2-hydroxy-3-[(1S,14S,18R,20S,23S,28S,34R)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-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-tetraen-28-yl]-2-methylpropyl]carbamothioylimino]cyclohexa-1,4-diene-1-carboxylic acid?

(3Z)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-[[(2R)-2-hydroxy-3-[(1S,14S,18R,20S,23S,28S,34R)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-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-tetraen-28-yl]-2-methylpropyl]carbamothioylimino]cyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 1231.42 g/mol, XLogP of 0.90, 8 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-[[(2R)-2-hydroxy-3-[(1S,14S,18R,20S,23S,28S,34R)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-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-tetraen-28-yl]-2-methylpropyl]carbamothioylimino]cyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 138991752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).