U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C51H79NO13
Molecular Weight 914.1719
Optical Activity UNSPECIFIED
Defined Stereocenters 14 / 14
E/Z Centers 5
Charge 0

SHOW SMILES / InChI
Structure of SECORAPAMYCIN A

SMILES

CO[C@@H](C[C@@H]1CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N2CCCC[C@H]2C(O)=O)C(\C)=C\C=C\C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)C(\C)=C\[C@@H](C)C(=O)\C=C\[C@H](C)C[C@@H]3CC[C@@H](O)[C@@H](C3)OC

InChI

InChIKey=ZAVMPSVOEQNVCP-FWSQOCJKSA-N
InChI=1S/C51H79NO13/c1-31(26-35(5)45(55)47(64-10)46(56)36(6)28-34(4)41(53)23-19-32(2)27-38-21-24-42(54)44(29-38)63-9)16-12-11-13-17-33(3)43(62-8)30-39-22-20-37(7)51(61,65-39)48(57)49(58)52-25-15-14-18-40(52)50(59)60/h11-13,16-17,19,23,28,31-32,34-35,37-40,42-44,46-47,54,56,61H,14-15,18,20-22,24-27,29-30H2,1-10H3,(H,59,60)/b13-11+,16-12+,23-19+,33-17+,36-28+/t31-,32+,34-,35-,37-,38+,39+,40+,42-,43+,44-,46-,47+,51-/m1/s1

HIDE SMILES / InChI

Molecular Formula C51H79NO13
Molecular Weight 914.1719
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 14 / 14
E/Z Centers 5
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 11:16:15 UTC 2023
Edited
by admin
on Sat Dec 16 11:16:15 UTC 2023
Record UNII
ZVF9AF2S67
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
SECORAPAMYCIN A
Common Name English
2-PIPERIDINECARBOXYLIC ACID, 1-(2-OXO-2-((2R,3R,6S)-TETRAHYDRO-2-HYDROXY-6-((2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,19E,21R)-14-HYDROXY-22-((1S,3R,4R)-4-HYDROXY-3-METHOXYCYCLOHEXYL)-2,13-DIMETHOXY-3,9,11,15,17,21-HEXAMETHYL-12,18-DIOXO-3,5,7,15,19-DOCOSAPENT
Systematic Name English
SIROLIMUS OPEN RING
Common Name English
(2E,4R,6E,8R)-1-(2-OXO-2-((2R,3R,6S)-TETRAHYDRO-2-HYDROXY-6-((2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,19E,21R)-14-HYDROXY-22-((1S,3R,4R)-4-HYDROXY-3-METHOXYCYCLOHEXYL)-2,13-DIMETHOXY-3,9,11,15,17,21-HEXAMETHYL-12,18-DIOXO-3,5,7,15,19-DOCOSAPENTAEN-1-YL)-3-MET
Systematic Name English
Code System Code Type Description
PUBCHEM
71772274
Created by admin on Sat Dec 16 11:16:15 UTC 2023 , Edited by admin on Sat Dec 16 11:16:15 UTC 2023
PRIMARY
CAS
147438-27-5
Created by admin on Sat Dec 16 11:16:15 UTC 2023 , Edited by admin on Sat Dec 16 11:16:15 UTC 2023
PRIMARY
FDA UNII
ZVF9AF2S67
Created by admin on Sat Dec 16 11:16:15 UTC 2023 , Edited by admin on Sat Dec 16 11:16:15 UTC 2023
PRIMARY
Related Record Type Details
SALT/SOLVATE -> PARENT
Related Record Type Details
PARENT -> IMPURITY