[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,33,38-trioxo-8,28,39-trioxa-25,35-diazahexacyclo[24.11.1.14,7.05,37.027,36.029,34]nonatriaconta-1,3,5,9,19,21,26,29,31,34,36-undecaen-13-yl] acetate

About [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,33,38-trioxo-8,28,39-trioxa-25,35-diazahexacyclo[24.11.1.14,7.05,37.027,36.029,34]nonatriaconta-1,3,5,9,19,21,26,29,31,34,36-undecaen-13-yl] acetate

[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,33,38-trioxo-8,28,39-trioxa-25,35-diazahexacyclo[24.11.1.14,7.05,37.027,36.029,34]nonatriaconta-1,3,5,9,19,21,26,29,31,34,36-undecaen-13-yl] acetate (PubChem CID 159275465) has the molecular formula C45H52N2O12 and a molecular weight of 812.91 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,33,38-trioxo-8,28,39-trioxa-25,35-diazahexacyclo[24.11.1.14,7.05,37.027,36.029,34]nonatriaconta-1,3,5,9,19,21,26,29,31,34,36-undecaen-13-yl] acetate.

Molecular Properties

Compound Name	[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,33,38-trioxo-8,28,39-trioxa-25,35-diazahexacyclo[24.11.1.14,7.05,37.027,36.029,34]nonatriaconta-1,3,5,9,19,21,26,29,31,34,36-undecaen-13-yl] acetate
PubChem CID	159275465
Molecular Formula	C45H52N2O12
Molecular Weight	812.91 g/mol
Exact Mass	812.35
IUPAC Name	[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,33,38-trioxo-8,28,39-trioxa-25,35-diazahexacyclo[24.11.1.14,7.05,37.027,36.029,34]nonatriaconta-1,3,5,9,19,21,26,29,31,34,36-undecaen-13-yl] acetate
SMILES	CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cccc(=O)c6nc5c4c3=C2O)NCC(=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/C45H52N2O12/c1-20-13-11-14-21(2)38(51)23(4)22(3)24(5)41(57-27(8)48)25(6)30(55-10)17-18-56-45(9)44(54)34-32-33(39(52)26(7)42(34)59-45)40(53)37(46-19-29(20)50)43-36(32)47-35-28(49)15-12-16-31(35)58-43/h11-18,21-25,30,38,41,46,51-52,54H,19H2,1-10H3/b14-11+,18-17+,20-13-/t21-,22+,23-,24+,25+,30-,38-,41-,45-/m0/s1
InChIKey	XPKZAXYPIHZUCP-KQRHODHKSA-N
XLogP	5.88
TPSA	203.95 Å²
H-Bond Donors	4
H-Bond Acceptors	14
Rotatable Bonds	2
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.91
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,33,38-trioxo-8,28,39-trioxa-25,35-diazahexacyclo[24.11.1.14,7.05,37.027,36.029,34]nonatriaconta-1,3,5,9,19,21,26,29,31,34,36-undecaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,33,38-trioxo-8,28,39-trioxa-25,35-diazahexacyclo[24.11.1.14,7.05,37.027,36.029,34]nonatriaconta-1,3,5,9,19,21,26,29,31,34,36-undecaen-13-yl] acetate (CID 159275465) is [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,33,38-trioxo-8,28,39-trioxa-25,35-diazahexacyclo[24.11.1.14,7.05,37.027,36.029,34]nonatriaconta-1,3,5,9,19,21,26,29,31,34,36-undecaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,33,38-trioxo-8,28,39-trioxa-25,35-diazahexacyclo[24.11.1.14,7.05,37.027,36.029,34]nonatriaconta-1,3,5,9,19,21,26,29,31,34,36-undecaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,33,38-trioxo-8,28,39-trioxa-25,35-diazahexacyclo[24.11.1.14,7.05,37.027,36.029,34]nonatriaconta-1,3,5,9,19,21,26,29,31,34,36-undecaen-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cccc(=O)c6nc5c4c3=C2O)NCC(=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)-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,33,38-trioxo-8,28,39-trioxa-25,35-diazahexacyclo[24.11.1.14,7.05,37.027,36.029,34]nonatriaconta-1,3,5,9,19,21,26,29,31,34,36-undecaen-13-yl] acetate?

The InChIKey is XPKZAXYPIHZUCP-KQRHODHKSA-N. The full InChI is InChI=1S/C45H52N2O12/c1-20-13-11-14-21(2)38(51)23(4)22(3)24(5)41(57-27(8)48)25(6)30(55-10)17-18-56-45(9)44(54)34-32-33(39(52)26(7)42(34)59-45)40(53)37(46-19-29(20)50)43-36(32)47-35-28(49)15-12-16-31(35)58-43/h11-18,21-25,30,38,41,46,51-52,54H,19H2,1-10H3/b14-11+,18-17+,20-13-/t21-,22+,23-,24+,25+,30-,38-,41-,45-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,33,38-trioxo-8,28,39-trioxa-25,35-diazahexacyclo[24.11.1.14,7.05,37.027,36.029,34]nonatriaconta-1,3,5,9,19,21,26,29,31,34,36-undecaen-13-yl] acetate?

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,33,38-trioxo-8,28,39-trioxa-25,35-diazahexacyclo[24.11.1.14,7.05,37.027,36.029,34]nonatriaconta-1,3,5,9,19,21,26,29,31,34,36-undecaen-13-yl] acetate is sourced from PubChem (CID 159275465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).