(16S)-5,9,13,16-tetramethylpentacyclo[10.8.0.02,9.04,8.013,18]icosane-5,16-diol

C24H40O2 — CID 166170918

IUPAC(16S)-5,9,13,16-tetramethylpentacyclo[10.8.0.02,9.04,8.013,18]icosane-5,16-diol
SMILESCC1(O)CCC2C1CC1C3CCC4C[C@@](C)(O)CCC4(C)C3CCC12C
InChIInChI=1S/C24H40O2/c1-21(25)11-12-22(2)15(14-21)5-6-16-17(22)7-9-23(3)18-8-10-24(4,26)20(18)13-19(16)23/h15-20,25-26H,5-14H2,1-4H3/t15?,16?,17?,18?,19?,20?,21-,22?,23?,24?/m0/s1
InChIKeyDMIQDBQIQYBJKS-ONPFKSHZSA-N
MW360.58 g/mol
LogP5.17
Rot. Bonds

About (16S)-5,9,13,16-tetramethylpentacyclo[10.8.0.02,9.04,8.013,18]icosane-5,16-diol

(16S)-5,9,13,16-tetramethylpentacyclo[10.8.0.02,9.04,8.013,18]icosane-5,16-diol (PubChem CID 166170918) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is (16S)-5,9,13,16-tetramethylpentacyclo[10.8.0.02,9.04,8.013,18]icosane-5,16-diol.

Molecular Properties

Compound Name(16S)-5,9,13,16-tetramethylpentacyclo[10.8.0.02,9.04,8.013,18]icosane-5,16-diol
PubChem CID166170918
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Name(16S)-5,9,13,16-tetramethylpentacyclo[10.8.0.02,9.04,8.013,18]icosane-5,16-diol
SMILESCC1(O)CCC2C1CC1C3CCC4C[C@@](C)(O)CCC4(C)C3CCC12C
InChIInChI=1S/C24H40O2/c1-21(25)11-12-22(2)15(14-21)5-6-16-17(22)7-9-23(3)18-8-10-24(4,26)20(18)13-19(16)23/h15-20,25-26H,5-14H2,1-4H3/t15?,16?,17?,18?,19?,20?,21-,22?,23?,24?/m0/s1
InChIKeyDMIQDBQIQYBJKS-ONPFKSHZSA-N
XLogP5.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (16S)-5,9,13,16-tetramethylpentacyclo[10.8.0.02,9.04,8.013,18]icosane-5,16-diol with MolForge

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Related Compounds

(3R,5S,8R,9S,10S,13S,14S,17S)-17-amino-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134175181
1-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 45006147
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 11537287
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-16-deuterio-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 156677986
1-[(3R,5R,8R,9S,10S,13S,14S,16R)-3-hydroxy-3,10,13,16-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 166930055
(3R,5R,8R,9S,10S,13S,14S,17S)-17-methoxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 70070140
(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-N,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 170200260
2-hydroxy-1-[(3R,8R,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 158918844
(3R,5S,8R,9S,10S,13S,14S)-17-(hydroxyiminomethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154258411
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
(3R,5S,8S,9R,10R,13R,14R)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 118574687
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-deuterio-3-hydroxy-10,13-dimethyl-3-(trideuteriomethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 158234963

Frequently Asked Questions

What is the IUPAC name of (16S)-5,9,13,16-tetramethylpentacyclo[10.8.0.02,9.04,8.013,18]icosane-5,16-diol?
The IUPAC name of (16S)-5,9,13,16-tetramethylpentacyclo[10.8.0.02,9.04,8.013,18]icosane-5,16-diol (CID 166170918) is (16S)-5,9,13,16-tetramethylpentacyclo[10.8.0.02,9.04,8.013,18]icosane-5,16-diol.
What is the SMILES notation for (16S)-5,9,13,16-tetramethylpentacyclo[10.8.0.02,9.04,8.013,18]icosane-5,16-diol?
The canonical SMILES for (16S)-5,9,13,16-tetramethylpentacyclo[10.8.0.02,9.04,8.013,18]icosane-5,16-diol is CC1(O)CCC2C1CC1C3CCC4C[C@@](C)(O)CCC4(C)C3CCC12C.
What is the InChIKey of (16S)-5,9,13,16-tetramethylpentacyclo[10.8.0.02,9.04,8.013,18]icosane-5,16-diol?
The InChIKey is DMIQDBQIQYBJKS-ONPFKSHZSA-N. The full InChI is InChI=1S/C24H40O2/c1-21(25)11-12-22(2)15(14-21)5-6-16-17(22)7-9-23(3)18-8-10-24(4,26)20(18)13-19(16)23/h15-20,25-26H,5-14H2,1-4H3/t15?,16?,17?,18?,19?,20?,21-,22?,23?,24?/m0/s1.
What are the key properties of (16S)-5,9,13,16-tetramethylpentacyclo[10.8.0.02,9.04,8.013,18]icosane-5,16-diol?
(16S)-5,9,13,16-tetramethylpentacyclo[10.8.0.02,9.04,8.013,18]icosane-5,16-diol has a molecular weight of 360.58 g/mol, XLogP of 5.17, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-5,9,13,16-tetramethylpentacyclo[10.8.0.02,9.04,8.013,18]icosane-5,16-diol is sourced from PubChem (CID 166170918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).