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name Structure Reference Source Properties Activities Metabolism

methyl 24-hydroxy-19-methoxy-9-oxo-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,17'-hexacyclo[10.9.1.0¹,⁹.0²,⁷.0¹²,¹⁶.0¹⁹,²²]docosane]-2',4',

AlkaPlorer ID: AK013844

Synonym: None

IUPAC Name: methyl (1R,1'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-24'-hydroxy-19'-methoxy-9'-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate

Structure

SMILES: COC(=O)C1=C2NC3=CC=CC=C3[C@@]23CCN2C[C@]4(C[C@@H]5C[C@]67CC(=O)O[C@H]6CCN6CC[C@@]8(C9=CC=CC(OC)=C9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23

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InChI: InChI=1S/C43H48N4O7/c1-51-29-9-5-7-27-32(29)47-23-38(18-24-19-40-21-31(48)54-30(40)10-14-45-16-12-42(27,36(40)45)43(24,47)50)22-46-15-11-41-26-6-3-4-8-28(26)44-33(41)25(34(49)52-2)20-39(35(41)46)13-17-53-37(38)39/h3-9,24,30,35-37,44,50H,10-23H2,1-2H3/t24-,30+,35+,36+,37+,38+,39+,40+,41+,42-,43-/m1/s1

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InChIKey: RWRDIJCXMDTYOZ-ODWBGNIOSA-N

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Reference

PubChem CID: 21598364

NPASS: NPC62560

Properties Information

Molecule Weight: 732.878

TPSA？: 113.04

MolLogP？: 3.689000000000002

Number of H-Donors: 2

Number of H-Acceptors: 11

RingCount: 13

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 IC50 10000.0 nM 10.1021/acs.jnatprod.9b00768
Homo sapiens HepG2 IC50 10000.0 nM 10.1021/acs.jnatprod.9b00768
Homo sapiens MDA-MB-231 IC50 10000.0 nM 10.1021/acs.jnatprod.9b00768
Homo sapiens SK-MEL-28 IC50 10000.0 nM 10.1021/acs.jnatprod.9b00768
Homo sapiens SW480 IC50 10000.0 nM 10.1021/acs.jnatprod.9b00768
Homo sapiens T47D IC50 10000.0 nM 10.1021/acs.jnatprod.9b00768

Metabolism Information