actinium;(9S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-20-one

C27H40AcO4 — CID 59959979

IUPACactinium;(9S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-20-one
SMILESCC1CCC2(OC1)OC1CC3C4C(=O)C=C5CC(O)CC[C@]5(C)C4CC[C@]3(C)C1C2C.[Ac]
InChIInChI=1S/C27H40O4.Ac/c1-15-5-10-27(30-14-15)16(2)24-22(31-27)13-20-23-19(7-9-26(20,24)4)25(3)8-6-18(28)11-17(25)12-21(23)29;/h12,15-16,18-20,22-24,28H,5-11,13-14H2,1-4H3;/t15?,16?,18?,19?,20?,22?,23?,24?,25-,26-,27?;/m0./s1
InChIKeyGTLSXADAJFADIC-VYMGCAAASA-N
MW655.61 g/mol
LogP4.89
Rot. Bonds

About actinium;(9S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-20-one

actinium;(9S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-20-one (PubChem CID 59959979) has the molecular formula C27H40AcO4 and a molecular weight of 655.61 g/mol. Its IUPAC name is actinium;(9S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-20-one.

Molecular Properties

Compound Nameactinium;(9S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-20-one
PubChem CID59959979
Molecular FormulaC27H40AcO4
Molecular Weight655.61 g/mol
Exact Mass655.32
IUPAC Nameactinium;(9S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-20-one
SMILESCC1CCC2(OC1)OC1CC3C4C(=O)C=C5CC(O)CC[C@]5(C)C4CC[C@]3(C)C1C2C.[Ac]
InChIInChI=1S/C27H40O4.Ac/c1-15-5-10-27(30-14-15)16(2)24-22(31-27)13-20-23-19(7-9-26(20,24)4)25(3)8-6-18(28)11-17(25)12-21(23)29;/h12,15-16,18-20,22-24,28H,5-11,13-14H2,1-4H3;/t15?,16?,18?,19?,20?,22?,23?,24?,25-,26-,27?;/m0./s1
InChIKeyGTLSXADAJFADIC-VYMGCAAASA-N
XLogP4.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.61
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze actinium;(9S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-20-one with MolForge

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Related Compounds

(1S,2S,4S,5'R,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
CID 44630243
(1S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
CID 129225054
16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-20-one
CID 163023184
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S)-15-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 162985168
16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11-one
CID 71439853
(1S,2S,5'R,6R,7S,9S,12S,13R,16S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-7,16-diol
CID 71216920
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 14185656
(1S,2R,4S,5'R,6R,7S,8S,9S,12R,13R,16R,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol
CID 124904322
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
(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
CID 24849056
(5'S,7R,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
CID 11517602
(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
CID 162958834

Frequently Asked Questions

What is the IUPAC name of actinium;(9S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-20-one?
The IUPAC name of actinium;(9S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-20-one (CID 59959979) is actinium;(9S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-20-one.
What is the SMILES notation for actinium;(9S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-20-one?
The canonical SMILES for actinium;(9S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-20-one is CC1CCC2(OC1)OC1CC3C4C(=O)C=C5CC(O)CC[C@]5(C)C4CC[C@]3(C)C1C2C.[Ac].
What is the InChIKey of actinium;(9S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-20-one?
The InChIKey is GTLSXADAJFADIC-VYMGCAAASA-N. The full InChI is InChI=1S/C27H40O4.Ac/c1-15-5-10-27(30-14-15)16(2)24-22(31-27)13-20-23-19(7-9-26(20,24)4)25(3)8-6-18(28)11-17(25)12-21(23)29;/h12,15-16,18-20,22-24,28H,5-11,13-14H2,1-4H3;/t15?,16?,18?,19?,20?,22?,23?,24?,25-,26-,27?;/m0./s1.
What are the key properties of actinium;(9S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-20-one?
actinium;(9S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-20-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;(9S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-20-one is sourced from PubChem (CID 59959979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).