(1S,2S,4S,10S,13R,14S,17S,18S)-2,6,18-trimethyl-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icos-7-en-17-ol

C22H35NO — CID 10592486

IUPAC(1S,2S,4S,10S,13R,14S,17S,18S)-2,6,18-trimethyl-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icos-7-en-17-ol
SMILESCC1C[C@@H]2C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]43)CC2=N1
InChIInChI=1S/C22H35NO/c1-13-10-14-12-22(3)15(11-19(14)23-13)4-5-16-17-6-7-20(24)21(17,2)9-8-18(16)22/h13-18,20,24H,4-12H2,1-3H3/t13?,14-,15+,16+,17+,18+,20+,21+,22+/m1/s1
InChIKeyRIEMEDWKGDOANH-CBMPKAATSA-N
MW329.53 g/mol
LogP4.85
Rot. Bonds

About (1S,2S,4S,10S,13R,14S,17S,18S)-2,6,18-trimethyl-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icos-7-en-17-ol

(1S,2S,4S,10S,13R,14S,17S,18S)-2,6,18-trimethyl-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icos-7-en-17-ol (PubChem CID 10592486) has the molecular formula C22H35NO and a molecular weight of 329.53 g/mol. Its IUPAC name is (1S,2S,4S,10S,13R,14S,17S,18S)-2,6,18-trimethyl-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icos-7-en-17-ol.

Molecular Properties

Compound Name(1S,2S,4S,10S,13R,14S,17S,18S)-2,6,18-trimethyl-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icos-7-en-17-ol
PubChem CID10592486
Molecular FormulaC22H35NO
Molecular Weight329.53 g/mol
Exact Mass329.27
IUPAC Name(1S,2S,4S,10S,13R,14S,17S,18S)-2,6,18-trimethyl-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icos-7-en-17-ol
SMILESCC1C[C@@H]2C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]43)CC2=N1
InChIInChI=1S/C22H35NO/c1-13-10-14-12-22(3)15(11-19(14)23-13)4-5-16-17-6-7-20(24)21(17,2)9-8-18(16)22/h13-18,20,24H,4-12H2,1-3H3/t13?,14-,15+,16+,17+,18+,20+,21+,22+/m1/s1
InChIKeyRIEMEDWKGDOANH-CBMPKAATSA-N
XLogP4.85
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2S,4S,10S,13R,14S,17S,18S)-2,6,18-trimethyl-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icos-7-en-17-ol with MolForge

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Related Compounds

12,16,22,26-tetramethylnonacyclo[18.15.0.02,18.04,16.07,15.08,12.022,34.023,31.026,30]pentatriacont-1-ene-11,27-diol
CID 635979
(8R,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67464481
(2R,5S,8R,9R,10S,13S,14S,17R)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124903839
(2S,3E,5S,8S,9S,10S,13S,14S,17S)-3-[(Z)-[(2R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99568972
(1S,2S,8R,11R,12S,15R,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 87113709
(3aR,5aR,6R)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one
CID 133268894
(3E,5S,8S,9S,10S,13S,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 51691398
(5S,8S,9R,10S,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 129448297
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2-carbaldehyde
CID 54572735
(1R,2S,4S,6R,8S,11S,12R,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 124916972
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,10S,13R,14S,17S,18S)-2,6,18-trimethyl-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icos-7-en-17-ol?
The IUPAC name of (1S,2S,4S,10S,13R,14S,17S,18S)-2,6,18-trimethyl-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icos-7-en-17-ol (CID 10592486) is (1S,2S,4S,10S,13R,14S,17S,18S)-2,6,18-trimethyl-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icos-7-en-17-ol.
What is the SMILES notation for (1S,2S,4S,10S,13R,14S,17S,18S)-2,6,18-trimethyl-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icos-7-en-17-ol?
The canonical SMILES for (1S,2S,4S,10S,13R,14S,17S,18S)-2,6,18-trimethyl-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icos-7-en-17-ol is CC1C[C@@H]2C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]43)CC2=N1.
What is the InChIKey of (1S,2S,4S,10S,13R,14S,17S,18S)-2,6,18-trimethyl-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icos-7-en-17-ol?
The InChIKey is RIEMEDWKGDOANH-CBMPKAATSA-N. The full InChI is InChI=1S/C22H35NO/c1-13-10-14-12-22(3)15(11-19(14)23-13)4-5-16-17-6-7-20(24)21(17,2)9-8-18(16)22/h13-18,20,24H,4-12H2,1-3H3/t13?,14-,15+,16+,17+,18+,20+,21+,22+/m1/s1.
What are the key properties of (1S,2S,4S,10S,13R,14S,17S,18S)-2,6,18-trimethyl-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icos-7-en-17-ol?
(1S,2S,4S,10S,13R,14S,17S,18S)-2,6,18-trimethyl-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icos-7-en-17-ol has a molecular weight of 329.53 g/mol, XLogP of 4.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,10S,13R,14S,17S,18S)-2,6,18-trimethyl-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icos-7-en-17-ol is sourced from PubChem (CID 10592486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).