actinium;(7R,11S,13S)-3,7,11,13-tetramethyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-ol

C21H26AcO — CID 58823732

IUPACactinium;(7R,11S,13S)-3,7,11,13-tetramethyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-ol
SMILESCc1ccc2c(c1)C[C@@H](C)C1C3=CC=C(O)[C@@]3(C)C[C@H](C)C21.[Ac]
InChIInChI=1S/C21H26O.Ac/c1-12-5-6-16-15(9-12)10-13(2)20-17-7-8-18(22)21(17,4)11-14(3)19(16)20;/h5-9,13-14,19-20,22H,10-11H2,1-4H3;/t13-,14+,19?,20?,21+;/m1./s1
InChIKeyBLEVFPQATCWQHO-PPGYTYJESA-N
MW521.44 g/mol
LogP5.32
Rot. Bonds

About actinium;(7R,11S,13S)-3,7,11,13-tetramethyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-ol

actinium;(7R,11S,13S)-3,7,11,13-tetramethyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 58823732) has the molecular formula C21H26AcO and a molecular weight of 521.44 g/mol. Its IUPAC name is actinium;(7R,11S,13S)-3,7,11,13-tetramethyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Nameactinium;(7R,11S,13S)-3,7,11,13-tetramethyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-ol
PubChem CID58823732
Molecular FormulaC21H26AcO
Molecular Weight521.44 g/mol
Exact Mass521.23
IUPAC Nameactinium;(7R,11S,13S)-3,7,11,13-tetramethyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-ol
SMILESCc1ccc2c(c1)C[C@@H](C)C1C3=CC=C(O)[C@@]3(C)C[C@H](C)C21.[Ac]
InChIInChI=1S/C21H26O.Ac/c1-12-5-6-16-15(9-12)10-13(2)20-17-7-8-18(22)21(17,4)11-14(3)19(16)20;/h5-9,13-14,19-20,22H,10-11H2,1-4H3;/t13-,14+,19?,20?,21+;/m1./s1
InChIKeyBLEVFPQATCWQHO-PPGYTYJESA-N
XLogP5.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.44
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of actinium;(7R,11S,13S)-3,7,11,13-tetramethyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of actinium;(7R,11S,13S)-3,7,11,13-tetramethyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-ol (CID 58823732) is actinium;(7R,11S,13S)-3,7,11,13-tetramethyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for actinium;(7R,11S,13S)-3,7,11,13-tetramethyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for actinium;(7R,11S,13S)-3,7,11,13-tetramethyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-ol is Cc1ccc2c(c1)C[C@@H](C)C1C3=CC=C(O)[C@@]3(C)C[C@H](C)C21.[Ac].
What is the InChIKey of actinium;(7R,11S,13S)-3,7,11,13-tetramethyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is BLEVFPQATCWQHO-PPGYTYJESA-N. The full InChI is InChI=1S/C21H26O.Ac/c1-12-5-6-16-15(9-12)10-13(2)20-17-7-8-18(22)21(17,4)11-14(3)19(16)20;/h5-9,13-14,19-20,22H,10-11H2,1-4H3;/t13-,14+,19?,20?,21+;/m1./s1.
What are the key properties of actinium;(7R,11S,13S)-3,7,11,13-tetramethyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-ol?
actinium;(7R,11S,13S)-3,7,11,13-tetramethyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 521.44 g/mol, XLogP of 5.32, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;(7R,11S,13S)-3,7,11,13-tetramethyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 58823732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).