Neochlorogenin

CAS Registry Number®

511-91-1
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CAS Name

Neochlorogenin

Molecular Formula

C27H44O4

Molecular Mass

432.64

Cite this Page

Neochlorogenin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=511-91-1 (retrieved 2024-06-26) (CAS RN: 511-91-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    264-266 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22-,23-,24-,25+,26-,27+/m0/s1

InChIKey

InChIKey=PZNPHSFXILSZTM-UNARIRTPSA-N

SMILES

C[C@@H]1[C@]2(O[C@@]3([C@]1([C@]4(C)[C@@](C3)([C@]5([C@](CC4)([C@]6(C)[C@@]([C@@H](O)C5)(C[C@@H](O)CC6)[H])[H])[H])[H])[H])[H])CC[C@H](C)CO2

Canonical SMILES

OC1CCC2(C)C3CCC4(C)C(CC5OC6(OCC(C)CC6)C(C)C54)C3CC(O)C2C1

Other Names for this Substance

  • Spirostan-3,6-diol, (3β,5α,6α,25S)-
  • 5α-Spirostan-3β,6α-diol, (25S)-
  • Neochlorogenin
  • (3β,5α,6α,25S)-Spirostan-3,6-diol

CAS INSIGHTSTM
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