actinium;(3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol

C20H27Ac8NO11S — CID 59886279

IUPACactinium;(3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol
SMILESOCC1O[C@@H](Oc2c(S[C@@H]3OC(CO)[C@H](O)C(O)C3O)[nH]c3ccccc23)C(O)C(O)[C@H]1O.[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac]
InChIInChI=1S/C20H27NO11S.8Ac/c22-5-9-11(24)13(26)15(28)19(30-9)32-17-7-3-1-2-4-8(7)21-18(17)33-20-16(29)14(27)12(25)10(6-23)31-20;;;;;;;;/h1-4,9-16,19-29H,5-6H2;;;;;;;;/t9?,10?,11-,12-,13?,14?,15?,16?,19-,20-;;;;;;;;/m0......../s1
InChIKeyZKRDPNGJVLBJAU-KIFXCKIXSA-N
MW2305.50 g/mol
LogP-2.76
Rot. Bonds6

About actinium;(3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol

actinium;(3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol (PubChem CID 59886279) has the molecular formula C20H27Ac8NO11S and a molecular weight of 2305.50 g/mol. Its IUPAC name is actinium;(3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Nameactinium;(3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol
PubChem CID59886279
Molecular FormulaC20H27Ac8NO11S
Molecular Weight2305.50 g/mol
Exact Mass2305.35
IUPAC Nameactinium;(3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol
SMILESOCC1O[C@@H](Oc2c(S[C@@H]3OC(CO)[C@H](O)C(O)C3O)[nH]c3ccccc23)C(O)C(O)[C@H]1O.[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac]
InChIInChI=1S/C20H27NO11S.8Ac/c22-5-9-11(24)13(26)15(28)19(30-9)32-17-7-3-1-2-4-8(7)21-18(17)33-20-16(29)14(27)12(25)10(6-23)31-20;;;;;;;;/h1-4,9-16,19-29H,5-6H2;;;;;;;;/t9?,10?,11-,12-,13?,14?,15?,16?,19-,20-;;;;;;;;/m0......../s1
InChIKeyZKRDPNGJVLBJAU-KIFXCKIXSA-N
XLogP-2.76
TPSA205.32 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002305.50
LogP ≤ 5-2.76
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of actinium;(3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of actinium;(3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol (CID 59886279) is actinium;(3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for actinium;(3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for actinium;(3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol is OCC1O[C@@H](Oc2c(S[C@@H]3OC(CO)[C@H](O)C(O)C3O)[nH]c3ccccc23)C(O)C(O)[C@H]1O.[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].
What is the InChIKey of actinium;(3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol?
The InChIKey is ZKRDPNGJVLBJAU-KIFXCKIXSA-N. The full InChI is InChI=1S/C20H27NO11S.8Ac/c22-5-9-11(24)13(26)15(28)19(30-9)32-17-7-3-1-2-4-8(7)21-18(17)33-20-16(29)14(27)12(25)10(6-23)31-20;;;;;;;;/h1-4,9-16,19-29H,5-6H2;;;;;;;;/t9?,10?,11-,12-,13?,14?,15?,16?,19-,20-;;;;;;;;/m0......../s1.
What are the key properties of actinium;(3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol?
actinium;(3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol has a molecular weight of 2305.50 g/mol, XLogP of -2.76, 6 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;(3R,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 59886279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).