Molecule

151606-40-5

AlkaPlorer ID: AK034310

Synonym: None

IUPAC Name: (2S)-2-(4-methoxyphenyl)-2-[[(3R,6R)-3-methyl-2-methylidene-6-[(3S,4S,5S,9R,10S,13R,17R)-4,10,13-trimethyl-3-sulfooxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]acetic acid

Structure

SMILES: C=C(C(O)=N[C@H](C(=O)O)C1=CC=C(OC)C=C1)[C@H](C)CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4[C@H](C)[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C

InChI: InChI=1S/C38H55NO8S/c1-22(24(3)35(40)39-34(36(41)42)26-10-12-27(46-7)13-11-26)8-9-23(2)29-16-17-31-28-14-15-30-25(4)33(47-48(43,44)45)19-21-38(30,6)32(28)18-20-37(29,31)5/h10-13,22-23,25,29-30,32-34H,3,8-9,14-21H2,1-2,4-7H3,(H,39,40)(H,41,42)(H,43,44,45)/t22-,23-,25+,29-,30+,32+,33+,34+,37-,38+/m1/s1

InChIKey: CTLYWHGEOLQVMU-FZFZKBETSA-N

Reference

Polymastiamide A, a novel steroid/amino acid conjugate isolated from the Norwegian marine sponge Polymastia boletiformis (Lamarck, 1815)

PubChem CID: 162860744

LOTUS: LTS0083052

SuperNatural Ⅲ: SN0055170-05

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Polymastia boletiformis	Polymastia	Polymastiidae	Polymastiida	Demospongiae	Porifera	Metazoa	Eukaryota

Properties Information

Molecule Weight: 685.9240000000001

TPSA？: 142.72

MolLogP？: 8.543100000000006

Number of H-Donors: 3

Number of H-Acceptors: 6

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi