[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-(2-aminoethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;methane;sulfane;hydrochloride

C46H91ClN2O12S5 — CID 158677915

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-(2-aminoethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;methane;sulfane;hydrochloride

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-(2-aminoethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;methane;sulfane;hydrochloride (PubChem CID 158677915) has the molecular formula C46H91ClN2O12S5 and a molecular weight of 1060.02 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-(2-aminoethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;methane;sulfane;hydrochloride.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-(2-aminoethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;methane;sulfane;hydrochloride
• PubChem CID: 158677915
• Molecular Formula: C46H91ClN2O12S5
• Molecular Weight: 1060.02 g/mol
• Exact Mass: 1058.49
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-(2-aminoethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;methane;sulfane;hydrochloride
• SMILES: C.C.C.C.C.C.C.CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CCN)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.Cl.S.S.S.S.S
• InChI: InChI=1S/C39H52N2O12.7CH4.ClH.5H2S/c1-17-11-10-12-18(2)38(49)41-29-24(13-15-40)33(46)26-27(34(29)47)32(45)22(6)36-28(26)37(48)39(8,53-36)51-16-14-25(50-9)19(3)35(52-23(7)42)21(5)31(44)20(4)30(17)43;;;;;;;;;;;;;/h10-12,14,16-17,19-21,25,30-31,35,43-47H,13,15,40H2,1-9H3,(H,41,49);7*1H4;1H;5*1H2/b11-10+,16-14+,18-12-;;;;;;;;;;;;;/t17-,19+,20+,21+,25-,30-,31+,35+,39-;;;;;;;;;;;;;/m0............./s1
• InChIKey: OOSCANCAOYMWSE-MBVMKZCVSA-N
• XLogP: 9.69
• TPSA: 227.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1060.02
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-(2-aminoethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;methane;sulfane;hydrochloride?

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-(2-aminoethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;methane;sulfane;hydrochloride (CID 158677915) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-(2-aminoethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;methane;sulfane;hydrochloride.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-(2-aminoethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;methane;sulfane;hydrochloride?

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-(2-aminoethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;methane;sulfane;hydrochloride is C.C.C.C.C.C.C.CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CCN)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.Cl.S.S.S.S.S.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-(2-aminoethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;methane;sulfane;hydrochloride?

The InChIKey is OOSCANCAOYMWSE-MBVMKZCVSA-N. The full InChI is InChI=1S/C39H52N2O12.7CH4.ClH.5H2S/c1-17-11-10-12-18(2)38(49)41-29-24(13-15-40)33(46)26-27(34(29)47)32(45)22(6)36-28(26)37(48)39(8,53-36)51-16-14-25(50-9)19(3)35(52-23(7)42)21(5)31(44)20(4)30(17)43;;;;;;;;;;;;;/h10-12,14,16-17,19-21,25,30-31,35,43-47H,13,15,40H2,1-9H3,(H,41,49);7*1H4;1H;5*1H2/b11-10+,16-14+,18-12-;;;;;;;;;;;;;/t17-,19+,20+,21+,25-,30-,31+,35+,39-;;;;;;;;;;;;;/m0............./s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-(2-aminoethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;methane;sulfane;hydrochloride?

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-(2-aminoethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;methane;sulfane;hydrochloride has a molecular weight of 1060.02 g/mol, XLogP of 9.69, 4 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-(2-aminoethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;methane;sulfane;hydrochloride is sourced from PubChem (CID 158677915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).