(5S,9S,10R,13R,16S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-ol

C24H40N2O — CID 5318070

IUPAC(5S,9S,10R,13R,16S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-ol
SMILESCC1[C@H]2CCC3C4CC=C5C[C@@H](N(C)C)CC[C@]5(C)C4C[C@@H](O)[C@@]32CN1C
InChIInChI=1S/C24H40N2O/c1-15-19-8-9-20-18-7-6-16-12-17(25(3)4)10-11-23(16,2)21(18)13-22(27)24(19,20)14-26(15)5/h6,15,17-22,27H,7-14H2,1-5H3/t15?,17-,18?,19+,20?,21?,22+,23-,24+/m0/s1
InChIKeyQESDNCVYXJTJRY-WIBJFBHTSA-N
MW372.60 g/mol
LogP3.78
Rot. Bonds1

About (5S,9S,10R,13R,16S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-ol

(5S,9S,10R,13R,16S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-ol (PubChem CID 5318070) has the molecular formula C24H40N2O and a molecular weight of 372.60 g/mol. Its IUPAC name is (5S,9S,10R,13R,16S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-ol.

Molecular Properties

Compound Name(5S,9S,10R,13R,16S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-ol
PubChem CID5318070
Molecular FormulaC24H40N2O
Molecular Weight372.60 g/mol
Exact Mass372.31
IUPAC Name(5S,9S,10R,13R,16S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-ol
SMILESCC1[C@H]2CCC3C4CC=C5C[C@@H](N(C)C)CC[C@]5(C)C4C[C@@H](O)[C@@]32CN1C
InChIInChI=1S/C24H40N2O/c1-15-19-8-9-20-18-7-6-16-12-17(25(3)4)10-11-23(16,2)21(18)13-22(27)24(19,20)14-26(15)5/h6,15,17-22,27H,7-14H2,1-5H3/t15?,17-,18?,19+,20?,21?,22+,23-,24+/m0/s1
InChIKeyQESDNCVYXJTJRY-WIBJFBHTSA-N
XLogP3.78
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.60
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5S,9S,10R,13R,16S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-ol with MolForge

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Related Compounds

8-(dimethylamino)-5,17,18-trimethyl-18-azapentacyclo[14.3.1.01,14.04,13.05,10]icos-10-en-2-ol
CID 163048392
(1S,2R,5S,6S,9R,12R,13S,16R)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
CID 162847174
N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]cyclopropanecarboxamide
CID 25053284
[(1R,2R,5S,9R,10S,12S,13S,16R)-16-(dimethylamino)-7,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate
CID 162827602
[6,7,13-trimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-2-enoate
CID 162949862
4-chloro-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]benzamide
CID 11540263
[3-methyl-1-[methyl-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]amino]-1-oxobutan-2-yl] acetate
CID 59678854
(2R)-N-methyl-2-phenyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]propanamide
CID 71121280
2-amino-3-cyano-N-methyl-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)propanamide
CID 67423913
(1S)-3-chloro-4-fluoro-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]cyclohexane-1-carboxamide
CID 143124932
(13S)-17-[1-(dimethylamino)ethyl]-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 5317083
(3S,8S,9S,10R,13S,14R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 162936218

Frequently Asked Questions

What is the IUPAC name of (5S,9S,10R,13R,16S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-ol?
The IUPAC name of (5S,9S,10R,13R,16S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-ol (CID 5318070) is (5S,9S,10R,13R,16S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-ol.
What is the SMILES notation for (5S,9S,10R,13R,16S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-ol?
The canonical SMILES for (5S,9S,10R,13R,16S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-ol is CC1[C@H]2CCC3C4CC=C5C[C@@H](N(C)C)CC[C@]5(C)C4C[C@@H](O)[C@@]32CN1C.
What is the InChIKey of (5S,9S,10R,13R,16S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-ol?
The InChIKey is QESDNCVYXJTJRY-WIBJFBHTSA-N. The full InChI is InChI=1S/C24H40N2O/c1-15-19-8-9-20-18-7-6-16-12-17(25(3)4)10-11-23(16,2)21(18)13-22(27)24(19,20)14-26(15)5/h6,15,17-22,27H,7-14H2,1-5H3/t15?,17-,18?,19+,20?,21?,22+,23-,24+/m0/s1.
What are the key properties of (5S,9S,10R,13R,16S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-ol?
(5S,9S,10R,13R,16S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-ol has a molecular weight of 372.60 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S,10R,13R,16S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-ol is sourced from PubChem (CID 5318070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).