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

C47H71NO3 — CID 163162797

IUPAC10-(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
SMILESCC1CCC2N(C1)CC1C3CC4C(CC(O)C5CC(O)CCC54C)C3CCC1C2(O)C1CC2(CCCC2)CC2(CCC(Cc3ccccc3)C2)C1
InChIInChI=1S/C47H71NO3/c1-30-10-13-43-47(51,33-25-45(16-6-7-17-45)29-46(26-33)19-14-32(24-46)20-31-8-4-3-5-9-31)39-12-11-35-36(38(39)28-48(43)27-30)22-40-37(35)23-42(50)41-21-34(49)15-18-44(40,41)2/h3-5,8-9,30,32-43,49-51H,6-7,10-29H2,1-2H3
InChIKeyROXUZHOYHUNLAT-UHFFFAOYSA-N
MW698.09 g/mol
LogP9.05
Rot. Bonds3

About 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

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 (PubChem CID 163162797) has the molecular formula C47H71NO3 and a molecular weight of 698.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(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
PubChem CID163162797
Molecular FormulaC47H71NO3
Molecular Weight698.09 g/mol
Exact Mass697.54
IUPAC Name10-(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
SMILESCC1CCC2N(C1)CC1C3CC4C(CC(O)C5CC(O)CCC54C)C3CCC1C2(O)C1CC2(CCCC2)CC2(CCC(Cc3ccccc3)C2)C1
InChIInChI=1S/C47H71NO3/c1-30-10-13-43-47(51,33-25-45(16-6-7-17-45)29-46(26-33)19-14-32(24-46)20-31-8-4-3-5-9-31)39-12-11-35-36(38(39)28-48(43)27-30)22-40-37(35)23-42(50)41-21-34(49)15-18-44(40,41)2/h3-5,8-9,30,32-43,49-51H,6-7,10-29H2,1-2H3
InChIKeyROXUZHOYHUNLAT-UHFFFAOYSA-N
XLogP9.05
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.09
LogP ≤ 59.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-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
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
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
(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
6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol
CID 162964702
(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
(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,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,2R,6R,9R,10R,11S,14R,15R,18R,20R,23S,24R)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 154827818

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCC2N(C1)CC1C3CC4C(CC(O)C5CC(O)CCC54C)C3CCC1C2(O)C1CC2(CCCC2)CC2(CCC(Cc3ccccc3)C2)C1.
What is the InChIKey of 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?
The InChIKey is ROXUZHOYHUNLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H71NO3/c1-30-10-13-43-47(51,33-25-45(16-6-7-17-45)29-46(26-33)19-14-32(24-46)20-31-8-4-3-5-9-31)39-12-11-35-36(38(39)28-48(43)27-30)22-40-37(35)23-42(50)41-21-34(49)15-18-44(40,41)2/h3-5,8-9,30,32-43,49-51H,6-7,10-29H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 698.09 g/mol, XLogP of 9.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163162797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).