[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(4-ethylpiperazin-1-yl)-2,15,17-trihydroxy-6-(hydroxyamino)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-13-yl] acetate

C49H61N5O13 — CID 135458079

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(4-ethylpiperazin-1-yl)-2,15,17-trihydroxy-6-(hydroxyamino)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-13-yl] acetate

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(4-ethylpiperazin-1-yl)-2,15,17-trihydroxy-6-(hydroxyamino)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-13-yl] acetate (PubChem CID 135458079) has the molecular formula C49H61N5O13 and a molecular weight of 928.05 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(4-ethylpiperazin-1-yl)-2,15,17-trihydroxy-6-(hydroxyamino)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(4-ethylpiperazin-1-yl)-2,15,17-trihydroxy-6-(hydroxyamino)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-13-yl] acetate
• PubChem CID: 135458079
• Molecular Formula: C49H61N5O13
• Molecular Weight: 928.05 g/mol
• Exact Mass: 927.43
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(4-ethylpiperazin-1-yl)-2,15,17-trihydroxy-6-(hydroxyamino)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-13-yl] acetate
• SMILES: CCN1CCN(c2cc(=O)c3nc4c(oc3c2)c2c(=O)c3c(O)c(C)c5c(c34)=C(NO)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O5)CC1
• InChI: InChI=1S/C49H61N5O13/c1-11-53-16-18-54(19-17-53)30-21-31(56)37-33(22-30)66-46-38(50-37)34-35-42(59)28(7)45-36(34)47(52-62)49(9,67-45)64-20-15-32(63-10)25(4)44(65-29(8)55)27(6)41(58)26(5)40(57)23(2)13-12-14-24(3)48(61)51-39(46)43(35)60/h12-15,20-23,25-27,32,40-41,44,52,57-59,62H,11,16-19H2,1-10H3,(H,51,61)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,32-,40-,41+,44+,49-/m0/s1
• InChIKey: VHVLCJKFUAMZME-WVDMLYERSA-N
• XLogP: 4.12
• TPSA: 242.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.05
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', '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 [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(4-ethylpiperazin-1-yl)-2,15,17-trihydroxy-6-(hydroxyamino)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(4-ethylpiperazin-1-yl)-2,15,17-trihydroxy-6-(hydroxyamino)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-13-yl] acetate (CID 135458079) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(4-ethylpiperazin-1-yl)-2,15,17-trihydroxy-6-(hydroxyamino)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(4-ethylpiperazin-1-yl)-2,15,17-trihydroxy-6-(hydroxyamino)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(4-ethylpiperazin-1-yl)-2,15,17-trihydroxy-6-(hydroxyamino)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-13-yl] acetate is CCN1CCN(c2cc(=O)c3nc4c(oc3c2)c2c(=O)c3c(O)c(C)c5c(c34)=C(NO)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O5)CC1.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(4-ethylpiperazin-1-yl)-2,15,17-trihydroxy-6-(hydroxyamino)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-13-yl] acetate?

The InChIKey is VHVLCJKFUAMZME-WVDMLYERSA-N. The full InChI is InChI=1S/C49H61N5O13/c1-11-53-16-18-54(19-17-53)30-21-31(56)37-33(22-30)66-46-38(50-37)34-35-42(59)28(7)45-36(34)47(52-62)49(9,67-45)64-20-15-32(63-10)25(4)44(65-29(8)55)27(6)41(58)26(5)40(57)23(2)13-12-14-24(3)48(61)51-39(46)43(35)60/h12-15,20-23,25-27,32,40-41,44,52,57-59,62H,11,16-19H2,1-10H3,(H,51,61)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,32-,40-,41+,44+,49-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(4-ethylpiperazin-1-yl)-2,15,17-trihydroxy-6-(hydroxyamino)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-13-yl] acetate?

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(4-ethylpiperazin-1-yl)-2,15,17-trihydroxy-6-(hydroxyamino)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-13-yl] acetate has a molecular weight of 928.05 g/mol, XLogP of 4.12, 5 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(4-ethylpiperazin-1-yl)-2,15,17-trihydroxy-6-(hydroxyamino)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-13-yl] acetate is sourced from PubChem (CID 135458079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).