1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[(9S,12S,15S,18S)-12,15,18-tris[3-(diaminomethylideneamino)propyl]-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]thiourea

C57H79N19O15S — CID 166634652

IUPAC1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[(9S,12S,15S,18S)-12,15,18-tris[3-(diaminomethylideneamino)propyl]-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]thiourea
SMILESNC(N)=NCCC[C@@H]1NC(=O)CNC(=O)CNC(=O)CNC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C57H79N19O15S/c58-53(59)65-17-3-7-39-49(84)75-41(9-5-19-67-55(62)63)51(86)76-40(8-4-18-66-54(60)61)50(85)74-38(48(83)64-20-21-88-22-23-89-30-47(82)71-28-45(80)69-27-44(79)70-29-46(81)73-39)6-1-2-16-68-56(92)72-31-10-13-35-34(24-31)52(87)91-57(35)36-14-11-32(77)25-42(36)90-43-26-33(78)12-15-37(43)57/h10-15,24-26,38-41,77-78H,1-9,16-23,27-30H2,(H,64,83)(H,69,80)(H,70,79)(H,71,82)(H,73,81)(H,74,85)(H,75,84)(H,76,86)(H4,58,59,65)(H4,60,61,66)(H4,62,63,67)(H2,68,72,92)/t38-,39-,40-,41-/m0/s1
InChIKeySAUHJPMBBTYCLH-MFDNGWNGSA-N
MW1302.44 g/mol
LogP-4.27
Rot. Bonds18

About 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[(9S,12S,15S,18S)-12,15,18-tris[3-(diaminomethylideneamino)propyl]-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]thiourea

1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[(9S,12S,15S,18S)-12,15,18-tris[3-(diaminomethylideneamino)propyl]-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]thiourea (PubChem CID 166634652) has the molecular formula C57H79N19O15S and a molecular weight of 1302.44 g/mol. Its IUPAC name is 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[(9S,12S,15S,18S)-12,15,18-tris[3-(diaminomethylideneamino)propyl]-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]thiourea.

Molecular Properties

Compound Name1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[(9S,12S,15S,18S)-12,15,18-tris[3-(diaminomethylideneamino)propyl]-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]thiourea
PubChem CID166634652
Molecular FormulaC57H79N19O15S
Molecular Weight1302.44 g/mol
Exact Mass1301.57
IUPAC Name1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[(9S,12S,15S,18S)-12,15,18-tris[3-(diaminomethylideneamino)propyl]-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]thiourea
SMILESNC(N)=NCCC[C@@H]1NC(=O)CNC(=O)CNC(=O)CNC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C57H79N19O15S/c58-53(59)65-17-3-7-39-49(84)75-41(9-5-19-67-55(62)63)51(86)76-40(8-4-18-66-54(60)61)50(85)74-38(48(83)64-20-21-88-22-23-89-30-47(82)71-28-45(80)69-27-44(79)70-29-46(81)73-39)6-1-2-16-68-56(92)72-31-10-13-35-34(24-31)52(87)91-57(35)36-14-11-32(77)25-42(36)90-43-26-33(78)12-15-37(43)57/h10-15,24-26,38-41,77-78H,1-9,16-23,27-30H2,(H,64,83)(H,69,80)(H,70,79)(H,71,82)(H,73,81)(H,74,85)(H,75,84)(H,76,86)(H4,58,59,65)(H4,60,61,66)(H4,62,63,67)(H2,68,72,92)/t38-,39-,40-,41-/m0/s1
InChIKeySAUHJPMBBTYCLH-MFDNGWNGSA-N
XLogP-4.27
TPSA544.51 Ų
H-Bond Donors18
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001302.44
LogP ≤ 5-4.27
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[(9S,12S,15S,18S)-12,15,18-tris[3-(diaminomethylideneamino)propyl]-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]thiourea?
The IUPAC name of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[(9S,12S,15S,18S)-12,15,18-tris[3-(diaminomethylideneamino)propyl]-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]thiourea (CID 166634652) is 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[(9S,12S,15S,18S)-12,15,18-tris[3-(diaminomethylideneamino)propyl]-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]thiourea.
What is the SMILES notation for 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[(9S,12S,15S,18S)-12,15,18-tris[3-(diaminomethylideneamino)propyl]-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]thiourea?
The canonical SMILES for 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[(9S,12S,15S,18S)-12,15,18-tris[3-(diaminomethylideneamino)propyl]-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]thiourea is NC(N)=NCCC[C@@H]1NC(=O)CNC(=O)CNC(=O)CNC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC1=O.
What is the InChIKey of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[(9S,12S,15S,18S)-12,15,18-tris[3-(diaminomethylideneamino)propyl]-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]thiourea?
The InChIKey is SAUHJPMBBTYCLH-MFDNGWNGSA-N. The full InChI is InChI=1S/C57H79N19O15S/c58-53(59)65-17-3-7-39-49(84)75-41(9-5-19-67-55(62)63)51(86)76-40(8-4-18-66-54(60)61)50(85)74-38(48(83)64-20-21-88-22-23-89-30-47(82)71-28-45(80)69-27-44(79)70-29-46(81)73-39)6-1-2-16-68-56(92)72-31-10-13-35-34(24-31)52(87)91-57(35)36-14-11-32(77)25-42(36)90-43-26-33(78)12-15-37(43)57/h10-15,24-26,38-41,77-78H,1-9,16-23,27-30H2,(H,64,83)(H,69,80)(H,70,79)(H,71,82)(H,73,81)(H,74,85)(H,75,84)(H,76,86)(H4,58,59,65)(H4,60,61,66)(H4,62,63,67)(H2,68,72,92)/t38-,39-,40-,41-/m0/s1.
What are the key properties of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[(9S,12S,15S,18S)-12,15,18-tris[3-(diaminomethylideneamino)propyl]-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]thiourea?
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[(9S,12S,15S,18S)-12,15,18-tris[3-(diaminomethylideneamino)propyl]-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]thiourea has a molecular weight of 1302.44 g/mol, XLogP of -4.27, 18 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[(9S,12S,15S,18S)-12,15,18-tris[3-(diaminomethylideneamino)propyl]-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]thiourea is sourced from PubChem (CID 166634652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).