[[[4-[[2-[2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,15-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-17-yl]oxy]-2-oxoethyl]phenyl]methoxy]-4-oxobutanoyl]amino]-phosphonomethyl]phosphonic acid

C65H81N5O23P2 — CID 136646883

About [[[4-[[2-[2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,15-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-17-yl]oxy]-2-oxoethyl]phenyl]methoxy]-4-oxobutanoyl]amino]-phosphonomethyl]phosphonic acid

[[[4-[[2-[2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,15-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-17-yl]oxy]-2-oxoethyl]phenyl]methoxy]-4-oxobutanoyl]amino]-phosphonomethyl]phosphonic acid (PubChem CID 136646883) has the molecular formula C65H81N5O23P2 and a molecular weight of 1362.32 g/mol. Its IUPAC name is [[[4-[[2-[2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,15-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-17-yl]oxy]-2-oxoethyl]phenyl]methoxy]-4-oxobutanoyl]amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[[4-[[2-[2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,15-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-17-yl]oxy]-2-oxoethyl]phenyl]methoxy]-4-oxobutanoyl]amino]-phosphonomethyl]phosphonic acid
• PubChem CID: 136646883
• Molecular Formula: C65H81N5O23P2
• Molecular Weight: 1362.32 g/mol
• Exact Mass: 1361.48
• IUPAC Name: [[[4-[[2-[2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,15-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-17-yl]oxy]-2-oxoethyl]phenyl]methoxy]-4-oxobutanoyl]amino]-phosphonomethyl]phosphonic acid
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(=O)c6nc5c4c3=C2O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](OC(=O)Cc2ccccc2COC(=O)CCC(=O)NC(P(=O)(O)O)P(=O)(O)O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C65H81N5O23P2/c1-32(2)30-69-22-24-70(25-23-69)42-28-43(72)52-45(29-42)91-61-53(67-52)49-50-56(77)38(8)60-51(49)62(79)65(10,93-60)89-26-21-44(87-11)35(5)59(90-39(9)71)37(7)55(76)36(6)58(33(3)15-14-16-34(4)63(80)68-54(61)57(50)78)92-48(75)27-40-17-12-13-18-41(40)31-88-47(74)20-19-46(73)66-64(94(81,82)83)95(84,85)86/h12-18,21,26,28-29,32-33,35-37,44,55,58-59,64,76-77,79H,19-20,22-25,27,30-31H2,1-11H3,(H,66,73)(H,68,80)(H2,81,82,83)(H2,84,85,86)/b15-14+,26-21+,34-16-/t33-,35+,36-,37+,44-,55+,58-,59+,65-/m0/s1
• InChIKey: SXHRGUPIXGNWFC-CGNOQAHBSA-N
• XLogP: 5.71
• TPSA: 407.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1362.32
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[4-[[2-[2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,15-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-17-yl]oxy]-2-oxoethyl]phenyl]methoxy]-4-oxobutanoyl]amino]-phosphonomethyl]phosphonic acid?

The IUPAC name of [[[4-[[2-[2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,15-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-17-yl]oxy]-2-oxoethyl]phenyl]methoxy]-4-oxobutanoyl]amino]-phosphonomethyl]phosphonic acid (CID 136646883) is [[[4-[[2-[2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,15-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-17-yl]oxy]-2-oxoethyl]phenyl]methoxy]-4-oxobutanoyl]amino]-phosphonomethyl]phosphonic acid.

What is the SMILES notation for [[[4-[[2-[2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,15-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-17-yl]oxy]-2-oxoethyl]phenyl]methoxy]-4-oxobutanoyl]amino]-phosphonomethyl]phosphonic acid?

The canonical SMILES for [[[4-[[2-[2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,15-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-17-yl]oxy]-2-oxoethyl]phenyl]methoxy]-4-oxobutanoyl]amino]-phosphonomethyl]phosphonic acid is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(=O)c6nc5c4c3=C2O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](OC(=O)Cc2ccccc2COC(=O)CCC(=O)NC(P(=O)(O)O)P(=O)(O)O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of [[[4-[[2-[2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,15-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-17-yl]oxy]-2-oxoethyl]phenyl]methoxy]-4-oxobutanoyl]amino]-phosphonomethyl]phosphonic acid?

The InChIKey is SXHRGUPIXGNWFC-CGNOQAHBSA-N. The full InChI is InChI=1S/C65H81N5O23P2/c1-32(2)30-69-22-24-70(25-23-69)42-28-43(72)52-45(29-42)91-61-53(67-52)49-50-56(77)38(8)60-51(49)62(79)65(10,93-60)89-26-21-44(87-11)35(5)59(90-39(9)71)37(7)55(76)36(6)58(33(3)15-14-16-34(4)63(80)68-54(61)57(50)78)92-48(75)27-40-17-12-13-18-41(40)31-88-47(74)20-19-46(73)66-64(94(81,82)83)95(84,85)86/h12-18,21,26,28-29,32-33,35-37,44,55,58-59,64,76-77,79H,19-20,22-25,27,30-31H2,1-11H3,(H,66,73)(H,68,80)(H2,81,82,83)(H2,84,85,86)/b15-14+,26-21+,34-16-/t33-,35+,36-,37+,44-,55+,58-,59+,65-/m0/s1.

What are the key properties of [[[4-[[2-[2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,15-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-17-yl]oxy]-2-oxoethyl]phenyl]methoxy]-4-oxobutanoyl]amino]-phosphonomethyl]phosphonic acid?

[[[4-[[2-[2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,15-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-17-yl]oxy]-2-oxoethyl]phenyl]methoxy]-4-oxobutanoyl]amino]-phosphonomethyl]phosphonic acid has a molecular weight of 1362.32 g/mol, XLogP of 5.71, 16 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [[[4-[[2-[2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,15-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-17-yl]oxy]-2-oxoethyl]phenyl]methoxy]-4-oxobutanoyl]amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 136646883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).