(7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-30-[4-(2-hydroxyethyl)piperazin-1-yl]-3,7,11,12,14,16,18,22-octamethyl-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-undecaene-23,32,37-trione

C47H58N4O12 — CID 135985404

About (7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-30-[4-(2-hydroxyethyl)piperazin-1-yl]-3,7,11,12,14,16,18,22-octamethyl-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-undecaene-23,32,37-trione

(7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-30-[4-(2-hydroxyethyl)piperazin-1-yl]-3,7,11,12,14,16,18,22-octamethyl-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-undecaene-23,32,37-trione (PubChem CID 135985404) has the molecular formula C47H58N4O12 and a molecular weight of 871.00 g/mol. Its IUPAC name is (7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-30-[4-(2-hydroxyethyl)piperazin-1-yl]-3,7,11,12,14,16,18,22-octamethyl-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-undecaene-23,32,37-trione.

Molecular Properties

• Compound Name: (7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-30-[4-(2-hydroxyethyl)piperazin-1-yl]-3,7,11,12,14,16,18,22-octamethyl-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-undecaene-23,32,37-trione
• PubChem CID: 135985404
• Molecular Formula: C47H58N4O12
• Molecular Weight: 871.00 g/mol
• Exact Mass: 870.41
• IUPAC Name: (7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-30-[4-(2-hydroxyethyl)piperazin-1-yl]-3,7,11,12,14,16,18,22-octamethyl-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-undecaene-23,32,37-trione
• SMILES: C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](C)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CCO)CC7)cc(=O)c6nc5c4c3=C2O)NC1=O
• InChI: InChI=1S/C47H58N4O12/c1-22-12-19-61-47(8)45(59)34-32-33(41(57)28(7)43(34)63-47)42(58)37(49-46(60)24(3)11-9-10-23(2)38(54)26(5)40(56)27(6)39(55)25(22)4)44-36(32)48-35-30(53)20-29(21-31(35)62-44)51-15-13-50(14-16-51)17-18-52/h9-12,19-23,25-27,38-40,52,54-57,59H,13-18H2,1-8H3,(H,49,60)/b10-9+,19-12+,24-11-/t22-,23-,25+,26+,27-,38-,39+,40+,47-/m0/s1
• InChIKey: RFVSMVDKHCRJCD-SUTCWCEUSA-N
• XLogP: 3.72
• TPSA: 235.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.00
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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 (7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-30-[4-(2-hydroxyethyl)piperazin-1-yl]-3,7,11,12,14,16,18,22-octamethyl-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-undecaene-23,32,37-trione?

The IUPAC name of (7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-30-[4-(2-hydroxyethyl)piperazin-1-yl]-3,7,11,12,14,16,18,22-octamethyl-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-undecaene-23,32,37-trione (CID 135985404) is (7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-30-[4-(2-hydroxyethyl)piperazin-1-yl]-3,7,11,12,14,16,18,22-octamethyl-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-undecaene-23,32,37-trione.

What is the SMILES notation for (7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-30-[4-(2-hydroxyethyl)piperazin-1-yl]-3,7,11,12,14,16,18,22-octamethyl-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-undecaene-23,32,37-trione?

The canonical SMILES for (7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-30-[4-(2-hydroxyethyl)piperazin-1-yl]-3,7,11,12,14,16,18,22-octamethyl-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-undecaene-23,32,37-trione is C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](C)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CCO)CC7)cc(=O)c6nc5c4c3=C2O)NC1=O.

What is the InChIKey of (7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-30-[4-(2-hydroxyethyl)piperazin-1-yl]-3,7,11,12,14,16,18,22-octamethyl-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-undecaene-23,32,37-trione?

The InChIKey is RFVSMVDKHCRJCD-SUTCWCEUSA-N. The full InChI is InChI=1S/C47H58N4O12/c1-22-12-19-61-47(8)45(59)34-32-33(41(57)28(7)43(34)63-47)42(58)37(49-46(60)24(3)11-9-10-23(2)38(54)26(5)40(56)27(6)39(55)25(22)4)44-36(32)48-35-30(53)20-29(21-31(35)62-44)51-15-13-50(14-16-51)17-18-52/h9-12,19-23,25-27,38-40,52,54-57,59H,13-18H2,1-8H3,(H,49,60)/b10-9+,19-12+,24-11-/t22-,23-,25+,26+,27-,38-,39+,40+,47-/m0/s1.

What are the key properties of (7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-30-[4-(2-hydroxyethyl)piperazin-1-yl]-3,7,11,12,14,16,18,22-octamethyl-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-undecaene-23,32,37-trione?

(7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-30-[4-(2-hydroxyethyl)piperazin-1-yl]-3,7,11,12,14,16,18,22-octamethyl-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-undecaene-23,32,37-trione has a molecular weight of 871.00 g/mol, XLogP of 3.72, 3 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-30-[4-(2-hydroxyethyl)piperazin-1-yl]-3,7,11,12,14,16,18,22-octamethyl-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-undecaene-23,32,37-trione is sourced from PubChem (CID 135985404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).