6,23-dimethyl-10-[3-[[3-methyl-5-(3-phenylpropyl)phenyl]methyl]cyclohexyl]-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol

C49H71NO3 — CID 163142413

IUPAC6,23-dimethyl-10-[3-[[3-methyl-5-(3-phenylpropyl)phenyl]methyl]cyclohexyl]-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol
SMILESCc1cc(CCCc2ccccc2)cc(CC2CCCC(C3(O)C4CCC5C(CC6C5CC(O)C5CC(O)CCC56C)C4CN4CC(C)CCC43)C2)c1
InChIInChI=1S/C49H71NO3/c1-31-15-18-47-49(53,37-14-8-13-35(25-37)24-36-22-32(2)21-34(23-36)12-7-11-33-9-5-4-6-10-33)43-17-16-39-40(42(43)30-50(47)29-31)27-44-41(39)28-46(52)45-26-38(51)19-20-48(44,45)3/h4-6,9-10,21-23,31,35,37-47,51-53H,7-8,11-20,24-30H2,1-3H3
InChIKeyKGQMDQMHUQZCFD-UHFFFAOYSA-N
MW722.11 g/mol
LogP9.19
Rot. Bonds7

About 6,23-dimethyl-10-[3-[[3-methyl-5-(3-phenylpropyl)phenyl]methyl]cyclohexyl]-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol

6,23-dimethyl-10-[3-[[3-methyl-5-(3-phenylpropyl)phenyl]methyl]cyclohexyl]-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol (PubChem CID 163142413) has the molecular formula C49H71NO3 and a molecular weight of 722.11 g/mol. Its IUPAC name is 6,23-dimethyl-10-[3-[[3-methyl-5-(3-phenylpropyl)phenyl]methyl]cyclohexyl]-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol.

Molecular Properties

Compound Name6,23-dimethyl-10-[3-[[3-methyl-5-(3-phenylpropyl)phenyl]methyl]cyclohexyl]-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol
PubChem CID163142413
Molecular FormulaC49H71NO3
Molecular Weight722.11 g/mol
Exact Mass721.54
IUPAC Name6,23-dimethyl-10-[3-[[3-methyl-5-(3-phenylpropyl)phenyl]methyl]cyclohexyl]-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol
SMILESCc1cc(CCCc2ccccc2)cc(CC2CCCC(C3(O)C4CCC5C(CC6C5CC(O)C5CC(O)CCC56C)C4CN4CC(C)CCC43)C2)c1
InChIInChI=1S/C49H71NO3/c1-31-15-18-47-49(53,37-14-8-13-35(25-37)24-36-22-32(2)21-34(23-36)12-7-11-33-9-5-4-6-10-33)43-17-16-39-40(42(43)30-50(47)29-31)27-44-41(39)28-46(52)45-26-38(51)19-20-48(44,45)3/h4-6,9-10,21-23,31,35,37-47,51-53H,7-8,11-20,24-30H2,1-3H3
InChIKeyKGQMDQMHUQZCFD-UHFFFAOYSA-N
XLogP9.19
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.11
LogP ≤ 59.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6,23-dimethyl-10-[3-[[3-methyl-5-(3-phenylpropyl)phenyl]methyl]cyclohexyl]-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol with MolForge

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Related Compounds

10-(9-benzyldispiro[4.1.47.35]tetradecan-13-yl)-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol
CID 163162797
6,23-dimethyl-10-(6-phenyl-3-bicyclo[3.3.1]nonanyl)-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol
CID 163125606
ethanol;bis((1R,2S,6S,9S,10S,11S,14S,15S,17S,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol);hydrate
CID 139057784
13-(3-benzylspiro[4.5]decan-9-yl)-9-methyl-7-azaheptacyclo[16.7.3.01,21.02,18.04,17.05,14.07,12]octacosane-13,20,23-triol
CID 163161871
6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol
CID 162964702
(1S,2S,6R,9R,10R,11R,14S,15R,17S,18S,20S,23S,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-diol
CID 124837846
(1R,2S,6S,9S,10S,11S,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-diol
CID 10364556
(1R,2S,6S,9R,10R,11S,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-diol
CID 163069640
(1R,2S,9R,10S,11R,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-diol
CID 101189432
(1S,5S,8S,9S,10R,14S,18R,20S,21S,23S,24S,26S,29R,30S,32S,33S)-5,29-dimethylspiro[3-azaoctacyclo[16.14.1.110,14.03,8.09,33.020,32.021,30.024,29]tetratriacont-16-yne-12,1'-cyclopentane]-9,23,26-triol
CID 163145770
29-(3-benzylspiro[4.5]decan-9-yl)-3,22-dimethyl-25,26-dithia-18-azaheptacyclo[14.11.1.115,19.02,11.03,8.012,28.018,23]nonacosane-6,9,29-triol
CID 163165844
(1R,2S,6S,9S,10R,11S,14R,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 12993509

Frequently Asked Questions

What is the IUPAC name of 6,23-dimethyl-10-[3-[[3-methyl-5-(3-phenylpropyl)phenyl]methyl]cyclohexyl]-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol?
The IUPAC name of 6,23-dimethyl-10-[3-[[3-methyl-5-(3-phenylpropyl)phenyl]methyl]cyclohexyl]-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol (CID 163142413) is 6,23-dimethyl-10-[3-[[3-methyl-5-(3-phenylpropyl)phenyl]methyl]cyclohexyl]-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol.
What is the SMILES notation for 6,23-dimethyl-10-[3-[[3-methyl-5-(3-phenylpropyl)phenyl]methyl]cyclohexyl]-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol?
The canonical SMILES for 6,23-dimethyl-10-[3-[[3-methyl-5-(3-phenylpropyl)phenyl]methyl]cyclohexyl]-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol is Cc1cc(CCCc2ccccc2)cc(CC2CCCC(C3(O)C4CCC5C(CC6C5CC(O)C5CC(O)CCC56C)C4CN4CC(C)CCC43)C2)c1.
What is the InChIKey of 6,23-dimethyl-10-[3-[[3-methyl-5-(3-phenylpropyl)phenyl]methyl]cyclohexyl]-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol?
The InChIKey is KGQMDQMHUQZCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H71NO3/c1-31-15-18-47-49(53,37-14-8-13-35(25-37)24-36-22-32(2)21-34(23-36)12-7-11-33-9-5-4-6-10-33)43-17-16-39-40(42(43)30-50(47)29-31)27-44-41(39)28-46(52)45-26-38(51)19-20-48(44,45)3/h4-6,9-10,21-23,31,35,37-47,51-53H,7-8,11-20,24-30H2,1-3H3.
What are the key properties of 6,23-dimethyl-10-[3-[[3-methyl-5-(3-phenylpropyl)phenyl]methyl]cyclohexyl]-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol?
6,23-dimethyl-10-[3-[[3-methyl-5-(3-phenylpropyl)phenyl]methyl]cyclohexyl]-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol has a molecular weight of 722.11 g/mol, XLogP of 9.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,23-dimethyl-10-[3-[[3-methyl-5-(3-phenylpropyl)phenyl]methyl]cyclohexyl]-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol is sourced from PubChem (CID 163142413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).