[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[2-(benzylamino)ethyl]-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

C53H96N2O12S5 — CID 161277803

IUPAC[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[2-(benzylamino)ethyl]-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
SMILESC.C.C.C.C.C.C.CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CCNCc5ccccc5)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.S.S.S.S.S
InChIInChI=1S/C46H58N2O12.7CH4.5H2S/c1-23-14-13-15-24(2)45(56)48-36-31(18-20-47-22-30-16-11-10-12-17-30)40(53)33-34(41(36)54)39(52)28(6)43-35(33)44(55)46(8,60-43)58-21-19-32(57-9)25(3)42(59-29(7)49)27(5)38(51)26(4)37(23)50;;;;;;;;;;;;/h10-17,19,21,23,25-27,32,37-38,42,47,50-54H,18,20,22H2,1-9H3,(H,48,56);7*1H4;5*1H2/b14-13+,21-19+,24-15-;;;;;;;;;;;;/t23-,25+,26+,27+,32-,37-,38+,42+,46-;;;;;;;;;;;;/m0............/s1
InChIKeyVERCSLLHSWIOGN-ZCCQOKHZSA-N
MW1113.69 g/mol
LogP11.10
Rot. Bonds7

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[2-(benzylamino)ethyl]-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

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[2-(benzylamino)ethyl]-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 (PubChem CID 161277803) has the molecular formula C53H96N2O12S5 and a molecular weight of 1113.69 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[2-(benzylamino)ethyl]-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.

Molecular Properties

Compound Name[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[2-(benzylamino)ethyl]-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
PubChem CID161277803
Molecular FormulaC53H96N2O12S5
Molecular Weight1113.69 g/mol
Exact Mass1112.56
IUPAC Name[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[2-(benzylamino)ethyl]-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
SMILESC.C.C.C.C.C.C.CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CCNCc5ccccc5)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.S.S.S.S.S
InChIInChI=1S/C46H58N2O12.7CH4.5H2S/c1-23-14-13-15-24(2)45(56)48-36-31(18-20-47-22-30-16-11-10-12-17-30)40(53)33-34(41(36)54)39(52)28(6)43-35(33)44(55)46(8,60-43)58-21-19-32(57-9)25(3)42(59-29(7)49)27(5)38(51)26(4)37(23)50;;;;;;;;;;;;/h10-17,19,21,23,25-27,32,37-38,42,47,50-54H,18,20,22H2,1-9H3,(H,48,56);7*1H4;5*1H2/b14-13+,21-19+,24-15-;;;;;;;;;;;;/t23-,25+,26+,27+,32-,37-,38+,42+,46-;;;;;;;;;;;;/m0............/s1
InChIKeyVERCSLLHSWIOGN-ZCCQOKHZSA-N
XLogP11.10
TPSA213.34 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001113.69
LogP ≤ 511.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[2-(benzylamino)ethyl]-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 with MolForge

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Related Compounds

methane;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-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;sulfane
CID 157464189
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[2-(chloroamino)ethyl]-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
CID 89098525
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-26-[(2-hydroxyethylamino)methyl]-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
CID 57338462
[(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
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[[(4-methylsulfonylphenyl)methylamino]methyl]-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
CID 166629611
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[[(3-chlorophenyl)methylamino]methyl]-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
CID 71490525
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(2-nitroethyl)-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;sulfane
CID 159247755
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[[(1-benzylpiperidin-4-yl)amino]methyl]-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
CID 118710835
[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-[(dimethylamino)methyl]-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
CID 131879128
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[[(2-chlorophenyl)methylamino]methyl]-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
CID 71490524
[(7S,9E,11S,12S,13R,14S,15S,16R,17R,18R,19E,21Z)-26-(diethylaminomethyl)-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
CID 78265172
[(7S,11S,12S,13R,14R,15R,16R,17S,18S)-26-(diethylaminomethyl)-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
CID 125125164

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[2-(benzylamino)ethyl]-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?
The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[2-(benzylamino)ethyl]-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 (CID 161277803) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[2-(benzylamino)ethyl]-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.
What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[2-(benzylamino)ethyl]-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?
The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[2-(benzylamino)ethyl]-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 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(CCNCc5ccccc5)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.S.S.S.S.S.
What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[2-(benzylamino)ethyl]-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?
The InChIKey is VERCSLLHSWIOGN-ZCCQOKHZSA-N. The full InChI is InChI=1S/C46H58N2O12.7CH4.5H2S/c1-23-14-13-15-24(2)45(56)48-36-31(18-20-47-22-30-16-11-10-12-17-30)40(53)33-34(41(36)54)39(52)28(6)43-35(33)44(55)46(8,60-43)58-21-19-32(57-9)25(3)42(59-29(7)49)27(5)38(51)26(4)37(23)50;;;;;;;;;;;;/h10-17,19,21,23,25-27,32,37-38,42,47,50-54H,18,20,22H2,1-9H3,(H,48,56);7*1H4;5*1H2/b14-13+,21-19+,24-15-;;;;;;;;;;;;/t23-,25+,26+,27+,32-,37-,38+,42+,46-;;;;;;;;;;;;/m0............/s1.
What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[2-(benzylamino)ethyl]-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?
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[2-(benzylamino)ethyl]-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 has a molecular weight of 1113.69 g/mol, XLogP of 11.10, 7 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-(benzylamino)ethyl]-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 is sourced from PubChem (CID 161277803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).