3-[(8S,11S,17S,20S,23S,26S)-8-benzyl-20,23-bis(2-carboxyethyl)-26-[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]butyl]-11-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-17-yl]propanoic acid

C72H78N10O21S — CID 166633411

About 3-[(8S,11S,17S,20S,23S,26S)-8-benzyl-20,23-bis(2-carboxyethyl)-26-[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]butyl]-11-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-17-yl]propanoic acid

3-[(8S,11S,17S,20S,23S,26S)-8-benzyl-20,23-bis(2-carboxyethyl)-26-[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]butyl]-11-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-17-yl]propanoic acid (PubChem CID 166633411) has the molecular formula C72H78N10O21S and a molecular weight of 1451.53 g/mol. Its IUPAC name is 3-[(8S,11S,17S,20S,23S,26S)-8-benzyl-20,23-bis(2-carboxyethyl)-26-[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]butyl]-11-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-17-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(8S,11S,17S,20S,23S,26S)-8-benzyl-20,23-bis(2-carboxyethyl)-26-[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]butyl]-11-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-17-yl]propanoic acid
• PubChem CID: 166633411
• Molecular Formula: C72H78N10O21S
• Molecular Weight: 1451.53 g/mol
• Exact Mass: 1450.51
• IUPAC Name: 3-[(8S,11S,17S,20S,23S,26S)-8-benzyl-20,23-bis(2-carboxyethyl)-26-[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]butyl]-11-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-17-yl]propanoic acid
• SMILES: O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O
• InChI: InChI=1S/C72H78N10O21S/c83-45-16-19-49-57(36-45)102-58-37-46(84)17-20-50(58)72(49)48-18-15-44(35-47(48)70(99)103-72)76-71(104)74-27-7-6-12-51-64(93)73-28-29-100-30-31-101-39-60(86)78-56(33-40-8-2-1-3-9-40)69(98)82-55(34-41-13-14-42-10-4-5-11-43(42)32-41)65(94)75-38-59(85)77-52(21-24-61(87)88)66(95)80-54(23-26-63(91)92)68(97)81-53(67(96)79-51)22-25-62(89)90/h1-5,8-11,13-20,32,35-37,51-56,83-84H,6-7,12,21-31,33-34,38-39H2,(H,73,93)(H,75,94)(H,77,85)(H,78,86)(H,79,96)(H,80,95)(H,81,97)(H,82,98)(H,87,88)(H,89,90)(H,91,92)(H2,74,76,104)/t51-,52-,53-,54-,55-,56-/m0/s1
• InChIKey: GZDKRXHDQZNCJM-FMBXVYBVSA-N
• XLogP: 2.54
• TPSA: 463.21 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1451.53
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(8S,11S,17S,20S,23S,26S)-8-benzyl-20,23-bis(2-carboxyethyl)-26-[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]butyl]-11-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-17-yl]propanoic acid?

The IUPAC name of 3-[(8S,11S,17S,20S,23S,26S)-8-benzyl-20,23-bis(2-carboxyethyl)-26-[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]butyl]-11-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-17-yl]propanoic acid (CID 166633411) is 3-[(8S,11S,17S,20S,23S,26S)-8-benzyl-20,23-bis(2-carboxyethyl)-26-[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]butyl]-11-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-17-yl]propanoic acid.

What is the SMILES notation for 3-[(8S,11S,17S,20S,23S,26S)-8-benzyl-20,23-bis(2-carboxyethyl)-26-[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]butyl]-11-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-17-yl]propanoic acid?

The canonical SMILES for 3-[(8S,11S,17S,20S,23S,26S)-8-benzyl-20,23-bis(2-carboxyethyl)-26-[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]butyl]-11-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-17-yl]propanoic acid is O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O.

What is the InChIKey of 3-[(8S,11S,17S,20S,23S,26S)-8-benzyl-20,23-bis(2-carboxyethyl)-26-[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]butyl]-11-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-17-yl]propanoic acid?

The InChIKey is GZDKRXHDQZNCJM-FMBXVYBVSA-N. The full InChI is InChI=1S/C72H78N10O21S/c83-45-16-19-49-57(36-45)102-58-37-46(84)17-20-50(58)72(49)48-18-15-44(35-47(48)70(99)103-72)76-71(104)74-27-7-6-12-51-64(93)73-28-29-100-30-31-101-39-60(86)78-56(33-40-8-2-1-3-9-40)69(98)82-55(34-41-13-14-42-10-4-5-11-43(42)32-41)65(94)75-38-59(85)77-52(21-24-61(87)88)66(95)80-54(23-26-63(91)92)68(97)81-53(67(96)79-51)22-25-62(89)90/h1-5,8-11,13-20,32,35-37,51-56,83-84H,6-7,12,21-31,33-34,38-39H2,(H,73,93)(H,75,94)(H,77,85)(H,78,86)(H,79,96)(H,80,95)(H,81,97)(H,82,98)(H,87,88)(H,89,90)(H,91,92)(H2,74,76,104)/t51-,52-,53-,54-,55-,56-/m0/s1.

What are the key properties of 3-[(8S,11S,17S,20S,23S,26S)-8-benzyl-20,23-bis(2-carboxyethyl)-26-[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]butyl]-11-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-17-yl]propanoic acid?

3-[(8S,11S,17S,20S,23S,26S)-8-benzyl-20,23-bis(2-carboxyethyl)-26-[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]butyl]-11-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-17-yl]propanoic acid has a molecular weight of 1451.53 g/mol, XLogP of 2.54, 19 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(8S,11S,17S,20S,23S,26S)-8-benzyl-20,23-bis(2-carboxyethyl)-26-[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]butyl]-11-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-17-yl]propanoic acid is sourced from PubChem (CID 166633411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).