[1-hydroxy-3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propylidene]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium

C54H76N7O12+ — CID 101269026

About [1-hydroxy-3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propylidene]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium

[1-hydroxy-3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propylidene]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium (PubChem CID 101269026) has the molecular formula C54H76N7O12+ and a molecular weight of 1015.24 g/mol. Its IUPAC name is [1-hydroxy-3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propylidene]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium.

Molecular Properties

• Compound Name: [1-hydroxy-3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propylidene]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium
• PubChem CID: 101269026
• Molecular Formula: C54H76N7O12+
• Molecular Weight: 1015.24 g/mol
• Exact Mass: 1014.55
• IUPAC Name: [1-hydroxy-3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propylidene]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium
• SMILES: CCC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4[nH]c(cc5nc2C(C)=C5CC)c(C)c4CC/C(O)=[NH+]/C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(CC)c3CC)c(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1C
• InChI: InChI=1S/C54H75N7O12/c1-9-29-27(7)49-50-28(8)30(10-2)38(61-50)18-36-26(6)34(14-16-48(69)56-22-44(65)52(71)54(73)46(67)24-63)42(58-36)20-40-32(12-4)31(11-3)39(59-40)19-41-33(25(5)35(57-41)17-37(29)60-49)13-15-47(68)55-21-43(64)51(70)53(72)45(66)23-62/h17-20,43-46,51-54,57-59,62-67,70-73H,9-16,21-24H2,1-8H3,(H,55,68)(H,56,69)/p+1/b35-17-,36-18-,37-17-,38-18-,39-19-,40-20-,41-19-,42-20-,50-49-/t43-,44-,45+,46+,51+,52+,53+,54+/m0/s1
• InChIKey: PFFYYPOAQNSDPW-VAWXKIPMSA-O
• XLogP: 1.67
• TPSA: 338.75 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.24
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propylidene]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium?

The IUPAC name of [1-hydroxy-3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propylidene]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium (CID 101269026) is [1-hydroxy-3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propylidene]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium.

What is the SMILES notation for [1-hydroxy-3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propylidene]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium?

The canonical SMILES for [1-hydroxy-3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propylidene]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium is CCC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4[nH]c(cc5nc2C(C)=C5CC)c(C)c4CC/C(O)=[NH+]/C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(CC)c3CC)c(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1C.

What is the InChIKey of [1-hydroxy-3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propylidene]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium?

The InChIKey is PFFYYPOAQNSDPW-VAWXKIPMSA-O. The full InChI is InChI=1S/C54H75N7O12/c1-9-29-27(7)49-50-28(8)30(10-2)38(61-50)18-36-26(6)34(14-16-48(69)56-22-44(65)52(71)54(73)46(67)24-63)42(58-36)20-40-32(12-4)31(11-3)39(59-40)19-41-33(25(5)35(57-41)17-37(29)60-49)13-15-47(68)55-21-43(64)51(70)53(72)45(66)23-62/h17-20,43-46,51-54,57-59,62-67,70-73H,9-16,21-24H2,1-8H3,(H,55,68)(H,56,69)/p+1/b35-17-,36-18-,37-17-,38-18-,39-19-,40-20-,41-19-,42-20-,50-49-/t43-,44-,45+,46+,51+,52+,53+,54+/m0/s1.

What are the key properties of [1-hydroxy-3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propylidene]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium?

[1-hydroxy-3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propylidene]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium has a molecular weight of 1015.24 g/mol, XLogP of 1.67, 22 rotatable bonds, 16 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propylidene]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium is sourced from PubChem (CID 101269026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).