(16R,17S,18S,21S)-17-(hydroxymethyl)-16,17,21-trimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-18-ol

C24H29NO2 — CID 177393225

IUPAC(16R,17S,18S,21S)-17-(hydroxymethyl)-16,17,21-trimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-18-ol
SMILESC[C@@]12CCc3cc4[nH]c5ccccc5c4cc3[C@@]1(C)CC[C@H](O)[C@]2(C)CO
InChIInChI=1S/C24H29NO2/c1-22-10-9-21(27)23(2,14-26)24(22,3)11-8-15-12-20-17(13-18(15)22)16-6-4-5-7-19(16)25-20/h4-7,12-13,21,25-27H,8-11,14H2,1-3H3/t21-,22+,23-,24+/m0/s1
InChIKeyQOYBUXAGOLWCMI-UARRHKHWSA-N
MW363.50 g/mol
LogP4.68
Rot. Bonds1

About (16R,17S,18S,21S)-17-(hydroxymethyl)-16,17,21-trimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-18-ol

(16R,17S,18S,21S)-17-(hydroxymethyl)-16,17,21-trimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-18-ol (PubChem CID 177393225) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is (16R,17S,18S,21S)-17-(hydroxymethyl)-16,17,21-trimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-18-ol.

Molecular Properties

Compound Name(16R,17S,18S,21S)-17-(hydroxymethyl)-16,17,21-trimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-18-ol
PubChem CID177393225
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name(16R,17S,18S,21S)-17-(hydroxymethyl)-16,17,21-trimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-18-ol
SMILESC[C@@]12CCc3cc4[nH]c5ccccc5c4cc3[C@@]1(C)CC[C@H](O)[C@]2(C)CO
InChIInChI=1S/C24H29NO2/c1-22-10-9-21(27)23(2,14-26)24(22,3)11-8-15-12-20-17(13-18(15)22)16-6-4-5-7-19(16)25-20/h4-7,12-13,21,25-27H,8-11,14H2,1-3H3/t21-,22+,23-,24+/m0/s1
InChIKeyQOYBUXAGOLWCMI-UARRHKHWSA-N
XLogP4.68
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (16R,17S,18S,21S)-17-(hydroxymethyl)-16,17,21-trimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-18-ol with MolForge

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Related Compounds

(17R,18S,21S)-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid
CID 162869707
(16S,17S,18S,21S)-18-hydroxy-16,17,21-trimethyl-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid
CID 162880042
methyl (14S,16R,17S,18S,21S)-14,18-dihydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate
CID 127034220
6-[(17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)sulfonyl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid
CID 139587061
7,17,24,34-tetrazanonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaene
CID 58471811
1-(1-methylcyclobutyl)-2,3,4,9-tetrahydro-1H-carbazole
CID 173177273
[(1R,12bR)-1-methyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]methanol
CID 10286084
1-(1-methylcyclodecyl)-2,3,4,9-tetrahydro-1H-carbazole
CID 91059771
bis(9H-carbazole);propane
CID 90987002
9H-carbazole;ethane
CID 91098062
bis(9H-carbazole);ethane
CID 145072085
11,11-dimethyl-6b,7-dihydro-5H-indeno[1,2-b]carbazole
CID 166668259

Frequently Asked Questions

What is the IUPAC name of (16R,17S,18S,21S)-17-(hydroxymethyl)-16,17,21-trimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-18-ol?
The IUPAC name of (16R,17S,18S,21S)-17-(hydroxymethyl)-16,17,21-trimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-18-ol (CID 177393225) is (16R,17S,18S,21S)-17-(hydroxymethyl)-16,17,21-trimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-18-ol.
What is the SMILES notation for (16R,17S,18S,21S)-17-(hydroxymethyl)-16,17,21-trimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-18-ol?
The canonical SMILES for (16R,17S,18S,21S)-17-(hydroxymethyl)-16,17,21-trimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-18-ol is C[C@@]12CCc3cc4[nH]c5ccccc5c4cc3[C@@]1(C)CC[C@H](O)[C@]2(C)CO.
What is the InChIKey of (16R,17S,18S,21S)-17-(hydroxymethyl)-16,17,21-trimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-18-ol?
The InChIKey is QOYBUXAGOLWCMI-UARRHKHWSA-N. The full InChI is InChI=1S/C24H29NO2/c1-22-10-9-21(27)23(2,14-26)24(22,3)11-8-15-12-20-17(13-18(15)22)16-6-4-5-7-19(16)25-20/h4-7,12-13,21,25-27H,8-11,14H2,1-3H3/t21-,22+,23-,24+/m0/s1.
What are the key properties of (16R,17S,18S,21S)-17-(hydroxymethyl)-16,17,21-trimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-18-ol?
(16R,17S,18S,21S)-17-(hydroxymethyl)-16,17,21-trimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-18-ol has a molecular weight of 363.50 g/mol, XLogP of 4.68, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (16R,17S,18S,21S)-17-(hydroxymethyl)-16,17,21-trimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-18-ol is sourced from PubChem (CID 177393225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).