(4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,6a,7,7,10a-hexamethyl-2,5,6,8,9,10-hexahydrobenzo[f]chromen-1-one;actinium

C21H34AcO6 — CID 59085397

IUPAC(4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,6a,7,7,10a-hexamethyl-2,5,6,8,9,10-hexahydrobenzo[f]chromen-1-one;actinium
SMILESC=CC1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@]3(C)[C@H](O)[C@H](O)[C@@]2(C)O1.[Ac]
InChIInChI=1S/C21H34O6.Ac/c1-8-17(4)11-13(23)21(26)18(5)12(22)9-10-16(2,3)19(18,6)14(24)15(25)20(21,7)27-17;/h8,12,14-15,22,24-26H,1,9-11H2,2-7H3;/t12-,14+,15-,17?,18-,19-,20+,21-;/m0./s1
InChIKeyRYKZRKICTYMNOB-WXKHLHKCSA-N
MW609.50 g/mol
LogP1.34
Rot. Bonds1

About (4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,6a,7,7,10a-hexamethyl-2,5,6,8,9,10-hexahydrobenzo[f]chromen-1-one;actinium

(4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,6a,7,7,10a-hexamethyl-2,5,6,8,9,10-hexahydrobenzo[f]chromen-1-one;actinium (PubChem CID 59085397) has the molecular formula C21H34AcO6 and a molecular weight of 609.50 g/mol. Its IUPAC name is (4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,6a,7,7,10a-hexamethyl-2,5,6,8,9,10-hexahydrobenzo[f]chromen-1-one;actinium.

Molecular Properties

Compound Name(4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,6a,7,7,10a-hexamethyl-2,5,6,8,9,10-hexahydrobenzo[f]chromen-1-one;actinium
PubChem CID59085397
Molecular FormulaC21H34AcO6
Molecular Weight609.50 g/mol
Exact Mass609.26
IUPAC Name(4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,6a,7,7,10a-hexamethyl-2,5,6,8,9,10-hexahydrobenzo[f]chromen-1-one;actinium
SMILESC=CC1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@]3(C)[C@H](O)[C@H](O)[C@@]2(C)O1.[Ac]
InChIInChI=1S/C21H34O6.Ac/c1-8-17(4)11-13(23)21(26)18(5)12(22)9-10-16(2,3)19(18,6)14(24)15(25)20(21,7)27-17;/h8,12,14-15,22,24-26H,1,9-11H2,2-7H3;/t12-,14+,15-,17?,18-,19-,20+,21-;/m0./s1
InChIKeyRYKZRKICTYMNOB-WXKHLHKCSA-N
XLogP1.34
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.50
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,6a,7,7,10a-hexamethyl-2,5,6,8,9,10-hexahydrobenzo[f]chromen-1-one;actinium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,6a,7,7,10a-hexamethyl-2,5,6,8,9,10-hexahydrobenzo[f]chromen-1-one;actinium?
The IUPAC name of (4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,6a,7,7,10a-hexamethyl-2,5,6,8,9,10-hexahydrobenzo[f]chromen-1-one;actinium (CID 59085397) is (4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,6a,7,7,10a-hexamethyl-2,5,6,8,9,10-hexahydrobenzo[f]chromen-1-one;actinium.
What is the SMILES notation for (4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,6a,7,7,10a-hexamethyl-2,5,6,8,9,10-hexahydrobenzo[f]chromen-1-one;actinium?
The canonical SMILES for (4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,6a,7,7,10a-hexamethyl-2,5,6,8,9,10-hexahydrobenzo[f]chromen-1-one;actinium is C=CC1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@]3(C)[C@H](O)[C@H](O)[C@@]2(C)O1.[Ac].
What is the InChIKey of (4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,6a,7,7,10a-hexamethyl-2,5,6,8,9,10-hexahydrobenzo[f]chromen-1-one;actinium?
The InChIKey is RYKZRKICTYMNOB-WXKHLHKCSA-N. The full InChI is InChI=1S/C21H34O6.Ac/c1-8-17(4)11-13(23)21(26)18(5)12(22)9-10-16(2,3)19(18,6)14(24)15(25)20(21,7)27-17;/h8,12,14-15,22,24-26H,1,9-11H2,2-7H3;/t12-,14+,15-,17?,18-,19-,20+,21-;/m0./s1.
What are the key properties of (4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,6a,7,7,10a-hexamethyl-2,5,6,8,9,10-hexahydrobenzo[f]chromen-1-one;actinium?
(4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,6a,7,7,10a-hexamethyl-2,5,6,8,9,10-hexahydrobenzo[f]chromen-1-one;actinium has a molecular weight of 609.50 g/mol, XLogP of 1.34, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,6a,7,7,10a-hexamethyl-2,5,6,8,9,10-hexahydrobenzo[f]chromen-1-one;actinium is sourced from PubChem (CID 59085397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).