ISDA: 9T9D

A1JUN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JUN

IUPAC Name: [(1R,2R,3R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1OCC2c3c(ccc4c3OCO4)C(SCC13NCCc1c3oc3ccccc13)C1C3NC(Cc4ccccc43)CN21

InChI: InChI=1S/C34H31N3O5S/c38-33-34(32-22(11-12-35-34)21-7-3-4-8-25(21)42-32)16-43-31-23-9-10-26-30(41-17-40-26)27(23)24(15-39-33)37-14-19-13-18-5-1-2-6-20(18)28(36-19)29(31)37/h1-10,19,24,28-29,31,35-36H,11-17H2

InChI Key: XFGQJMJDJYBRCK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C41 H43 N3 O11 S

Molecular weight: 785.859

Hydrogen Bond Acceptor: 15

Hydrogen Bond Donor: 4

Rotatable Bonds: 11

Heavy Atoms: 56

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C41H43N3O11S/c1-17-10-20-11-24-39(48)44-25-14-51-40(49)41(38-23(12-21(13-45)42-41)22-8-6-7-9-26(22)55-38)15-56-37(31(44)30(43(24)4)27(20)32(47)33(17)50-5)29-28(25)36-35(52-16-53-36)18(2)34(29)54-19(3)46/h6-10,21,24-25,30-31,37,39,42,45,47-48H,11-16H2,1-5H3/t21-,24+,25+,30-,31-,37-,39?,41-/m1/s1
InChIKey	InChI	1.06	RFAHKSOPHUEQBC-OUZVXSJCSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1c(C)cc2C[C@H]3[C@H](O)N4[C@H]5COC(=O)[C@]6(CS[C@@H]([C@H]4[C@H](N3C)c2c1O)c7c(OC(C)=O)c(C)c8OCOc8c57)N[C@@H](CO)Cc9c6oc%10ccccc9%10
SMILES	CACTVS	3.385	COc1c(C)cc2C[CH]3[CH](O)N4[CH]5COC(=O)[C]6(CS[CH]([CH]4[CH](N3C)c2c1O)c7c(OC(C)=O)c(C)c8OCOc8c57)N[CH](CO)Cc9c6oc%10ccccc9%10
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc2c(c(c1OC)O)[C@@H]3[C@@H]4[C@H]5c6c(c7c(c(c6OC(=O)C)C)OCO7)[C@@H](N4C([C@H](C2)N3C)O)COC(=O)[C@@]8(CS5)c9c(c1ccccc1o9)C[C@@H](N8)CO
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc2c(c(c1OC)O)C3C4C5c6c(c7c(c(c6OC(=O)C)C)OCO7)C(N4C(C(C2)N3C)O)COC(=O)C8(CS5)c9c(c1ccccc1o9)CC(N8)CO

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