Calotropin

CAS Registry Number®

1986-70-5

CAS Name

Calotropin

Molecular Formula

C29H40O9

Molecular Mass

532.62

Cite this Page

Calotropin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=1986-70-5 (retrieved 2024-11-25) (CAS RN: 1986-70-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    223 °C (decomp)

Source(s)

  • (1) Hazardous Substances Data Bank data were obtained from the National Library of Medicine (US)

Other Names and Identifiers

InChI

InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23+,25+,26-,27-,28+,29+/m1/s1

InChIKey

InChIKey=OWPWFVVPBYFKBG-NYVHBPEFSA-N

SMILES

C(=O)[C@@]12[C@@]3([C@]([C@]4(O)[C@](C)(CC3)[C@H](CC4)C5=CC(=O)OC5)(CC[C@]1(C[C@@]6([C@@](C2)(O[C@]7(O)[C@](O6)(O[C@H](C)C[C@@H]7O)[H])[H])[H])[H])[H])[H]

Canonical SMILES

O=CC12CC3OC4(O)C(OC(C)CC4O)OC3CC2CCC5C1CCC6(C)C(C7=CC(=O)OC7)CCC56O

Other Names for this Substance

  • Card-20(22)-enolide, 14-hydroxy-19-oxo-2,3-[[(2S,3S,4S,6R)-tetrahydro-3,4-dihydroxy-6-methyl-2H-pyran-3,2-diyl]bis(oxy)]-, (2α,3β,5α)-
  • Card-20(22)-enolide, 14-hydroxy-19-oxo-2,3-[(tetrahydro-3,4-dihydroxy-6-methyl-2H-pyran-3,2-diyl)bis(oxy)]-, [2α(2S,3S,4S,6R),3β,5α]-
  • Calotropin
  • 9H,13aH-Cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin, card-20(22)-enolide deriv.
  • (2α,3β,5α)-14-Hydroxy-19-oxo-2,3-[[(2S,3S,4S,6R)-tetrahydro-3,4-dihydroxy-6-methyl-2H-pyran-3,2-diyl]bis(oxy)]card-20(22)-enolide

View All

Deleted or Replaced CAS Registry Numbers

1367-06-2

CAS INSIGHTSTM
Hourglass and a clock