actinium;(4S,6R,7S,9S,13R,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one

C27H40AcO4 — CID 59068519

About actinium;(4S,6R,7S,9S,13R,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one

actinium;(4S,6R,7S,9S,13R,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one (PubChem CID 59068519) has the molecular formula C27H40AcO4 and a molecular weight of 655.61 g/mol. Its IUPAC name is actinium;(4S,6R,7S,9S,13R,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one.

Molecular Properties

• Compound Name: actinium;(4S,6R,7S,9S,13R,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one
• PubChem CID: 59068519
• Molecular Formula: C27H40AcO4
• Molecular Weight: 655.61 g/mol
• Exact Mass: 655.32
• IUPAC Name: actinium;(4S,6R,7S,9S,13R,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one
• SMILES: CC1CC[C@@]2(OC1)O[C@H]1CC3C4C[C@@H](O)C5=CC(=O)CC[C@]5(C)C4CC[C@]3(C)C1C2C.[Ac]
• InChI: InChI=1S/C27H40O4.Ac/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;/h11,15-16,18-20,22-24,29H,5-10,12-14H2,1-4H3;/t15?,16?,18?,19?,20?,22-,23+,24?,25-,26+,27-;/m1./s1
• InChIKey: WFHUKCDZEZGWJT-NRRRWTQKSA-N
• XLogP: 4.89
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.61
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of actinium;(4S,6R,7S,9S,13R,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one?

The IUPAC name of actinium;(4S,6R,7S,9S,13R,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one (CID 59068519) is actinium;(4S,6R,7S,9S,13R,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one.

What is the SMILES notation for actinium;(4S,6R,7S,9S,13R,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one?

The canonical SMILES for actinium;(4S,6R,7S,9S,13R,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one is CC1CC[C@@]2(OC1)O[C@H]1CC3C4C[C@@H](O)C5=CC(=O)CC[C@]5(C)C4CC[C@]3(C)C1C2C.[Ac].

What is the InChIKey of actinium;(4S,6R,7S,9S,13R,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one?

The InChIKey is WFHUKCDZEZGWJT-NRRRWTQKSA-N. The full InChI is InChI=1S/C27H40O4.Ac/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;/h11,15-16,18-20,22-24,29H,5-10,12-14H2,1-4H3;/t15?,16?,18?,19?,20?,22-,23+,24?,25-,26+,27-;/m1./s1.

What are the key properties of actinium;(4S,6R,7S,9S,13R,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one?

actinium;(4S,6R,7S,9S,13R,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one has a molecular weight of 655.61 g/mol, XLogP of 4.89, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;(4S,6R,7S,9S,13R,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one is sourced from PubChem (CID 59068519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).