PNEUMOCANDIN B0

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C50H80N8O17
Molecular Weight	1065.2136
Optical Activity	UNSPECIFIED
Defined Stereocenters	16 / 16
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C4=CC=C(O)C=C4)[C@H](O)CC(N)=O

InChI

InChIKey=DQXPFAADCTZLNL-FXDJFZINSA-N

InChI=1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/t25-,26+,27+,30+,31-,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C50H80N8O17
Molecular Weight	1065.2136
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	16 / 16
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Tue Apr 01 21:06:05 GMT 2025` Edited by `admin` on `Tue Apr 01 21:06:05 GMT 2025`
Record UNII	BA795CZ3I2
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

PNEUMOCANDIN B0

Common Name

English

L-688786

Preferred Name

English

L-PROLINE, (4R,5R)-N2-((10R,12S)-10,12-DIMETHYL-1-OXOTETRADECYL)-4,5-DIHYDROXY-L-ORNITHYL-L-THREONYL-(4R)-4-HYDROXY-L-PROLYL-(4S)-4-HYDROXY-4-(4-HYDROXYPHENYL)-L-THREONYL-(3R)-3-HYDROXY-L-GLUTAMINYL-3-HYDROXY-, (6->1)-LACTAM, (3S)-

Systematic Name

English

Code System Code Type Description

PUBCHEM

16119739