[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-30-[(1-methylpiperidin-4-yl)methoxy]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate

C51H63N3O12 — CID 159097577

About [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-30-[(1-methylpiperidin-4-yl)methoxy]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate

[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-30-[(1-methylpiperidin-4-yl)methoxy]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate (PubChem CID 159097577) has the molecular formula C51H63N3O12 and a molecular weight of 910.07 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-30-[(1-methylpiperidin-4-yl)methoxy]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-30-[(1-methylpiperidin-4-yl)methoxy]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate
• PubChem CID: 159097577
• Molecular Formula: C51H63N3O12
• Molecular Weight: 910.07 g/mol
• Exact Mass: 909.44
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-30-[(1-methylpiperidin-4-yl)methoxy]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(=O)c4c(O)c(c5oc6cc(OCC7CCN(C)CC7)ccc6nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](C)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C51H63N3O12/c1-25-13-12-14-26(2)50(60)53-42-45(58)39-38(41-48(42)65-37-23-34(15-16-35(37)52-41)62-24-33-17-20-54(10)21-18-33)40-47(31(7)44(39)57)66-51(9,49(40)59)63-22-19-36(61-11)30(6)46(64-32(8)55)29(5)27(3)28(4)43(25)56/h12-16,19,22-23,25,27-30,33,36,43,46,56,58H,17-18,20-21,24H2,1-11H3,(H,53,60)/b13-12+,22-19+,26-14-/t25-,27+,28-,29+,30+,36-,43-,46-,51-/m0/s1
• InChIKey: PRSNCWBVVZMELI-QVCBONKVSA-N
• XLogP: 7.99
• TPSA: 196.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.07
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', '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,16S,17S,18S,19E,21Z)-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-30-[(1-methylpiperidin-4-yl)methoxy]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-30-[(1-methylpiperidin-4-yl)methoxy]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate (CID 159097577) is [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-30-[(1-methylpiperidin-4-yl)methoxy]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-30-[(1-methylpiperidin-4-yl)methoxy]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-30-[(1-methylpiperidin-4-yl)methoxy]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(=O)c4c(O)c(c5oc6cc(OCC7CCN(C)CC7)ccc6nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](C)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-30-[(1-methylpiperidin-4-yl)methoxy]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate?

The InChIKey is PRSNCWBVVZMELI-QVCBONKVSA-N. The full InChI is InChI=1S/C51H63N3O12/c1-25-13-12-14-26(2)50(60)53-42-45(58)39-38(41-48(42)65-37-23-34(15-16-35(37)52-41)62-24-33-17-20-54(10)21-18-33)40-47(31(7)44(39)57)66-51(9,49(40)59)63-22-19-36(61-11)30(6)46(64-32(8)55)29(5)27(3)28(4)43(25)56/h12-16,19,22-23,25,27-30,33,36,43,46,56,58H,17-18,20-21,24H2,1-11H3,(H,53,60)/b13-12+,22-19+,26-14-/t25-,27+,28-,29+,30+,36-,43-,46-,51-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-30-[(1-methylpiperidin-4-yl)methoxy]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate?

[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-30-[(1-methylpiperidin-4-yl)methoxy]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate has a molecular weight of 910.07 g/mol, XLogP of 7.99, 5 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-30-[(1-methylpiperidin-4-yl)methoxy]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate is sourced from PubChem (CID 159097577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).