PENIMOCYCLINE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C39H43N5O12S
Molecular Weight	805.85
Optical Activity	UNSPECIFIED
Defined Stereocenters	9 / 9
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NCNC(=O)C3=C(O)[C@@H](N(C)C)[C@]4([H])C[C@@]5([H])C(C(=O)C6=C(O)C=CC=C6[C@@]5(C)O)=C(O)[C@]4(O)C3=O)C7=CC=CC=C7)C(O)=O

InChI

InChIKey=ZVVMCQBZCQRRME-YABKDXSZSA-N

InChI=1S/C39H43N5O12S/c1-37(2)29(36(53)54)44-34(52)25(35(44)57-37)42-33(51)24(16-10-7-6-8-11-16)40-15-41-32(50)23-28(47)26(43(4)5)19-14-18-22(30(48)39(19,56)31(23)49)27(46)21-17(38(18,3)55)12-9-13-20(21)45/h6-13,18-19,24-26,29,35,40,45,47-48,55-56H,14-15H2,1-5H3,(H,41,50)(H,42,51)(H,53,54)/t18-,19-,24+,25+,26-,29-,35+,38+,39-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C39H43N5O12S
Molecular Weight	805.85
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	9 / 9
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 15:48:30 GMT 2023` Edited by `admin` on `Sat Dec 16 15:48:30 GMT 2023`
Record UNII	2176O1M292
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

PENIMOCYCLINE

Official Name

English

6-(2-(((4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,6,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-2-NAPHTHACENECARBOXAMIDO)METHYL)AMINO)-2-PHENYLACETAMIDO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID

Common Name

English

penimocycline [INN]

Common Name

English

Classification Tree Code System Code

NCI_THESAURUS

C258