2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol

C23H33NO2 — CID 4108831

IUPAC2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol
SMILESCC1(C)C2=CCC3C(CCC4(C)C3CCC4(C)O)C2(C)Cc2cnoc21
InChIInChI=1S/C23H33NO2/c1-20(2)18-7-6-15-16(21(18,3)12-14-13-24-26-19(14)20)8-10-22(4)17(15)9-11-23(22,5)25/h7,13,15-17,25H,6,8-12H2,1-5H3
InChIKeyAXLOCHLTNQDFFS-UHFFFAOYSA-N
MW355.52 g/mol
LogP5.04
Rot. Bonds

About 2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol

2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol (PubChem CID 4108831) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is 2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol.

Molecular Properties

Compound Name2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol
PubChem CID4108831
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol
SMILESCC1(C)C2=CCC3C(CCC4(C)C3CCC4(C)O)C2(C)Cc2cnoc21
InChIInChI=1S/C23H33NO2/c1-20(2)18-7-6-15-16(21(18,3)12-14-13-24-26-19(14)20)8-10-22(4)17(15)9-11-23(22,5)25/h7,13,15-17,25H,6,8-12H2,1-5H3
InChIKeyAXLOCHLTNQDFFS-UHFFFAOYSA-N
XLogP5.04
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
CID 70524641
(17S)-17-hydroxy-4,4,10,13,17-pentamethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 117066143
2,17,18-trimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,10-dien-17-ol
CID 4249531
(8R,9S,10R,13S,14S,17S)-17-hydroxy-2,4-bis(hydroxyimino)-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 131877629
sodium;(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;hydride
CID 175537059
[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 3085209
(8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70602264
(1R,2S,5R,6R,9R,10R,19R)-1,5,6-trimethyl-14,18-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicos-12-en-6-ol
CID 98575050
(1S,2R,13R,14S,17S,18S)-17-ethynyl-2,17,18-trimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene
CID 147575812
(8S,9R,10S,13R,14R)-4,4,10,13-tetramethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one
CID 124912186
10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 3357660
(1R,3S,8R,9S,10R,13S,14S,17S)-1,10,13,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70583854

Frequently Asked Questions

What is the IUPAC name of 2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol?
The IUPAC name of 2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol (CID 4108831) is 2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol.
What is the SMILES notation for 2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol?
The canonical SMILES for 2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol is CC1(C)C2=CCC3C(CCC4(C)C3CCC4(C)O)C2(C)Cc2cnoc21.
What is the InChIKey of 2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol?
The InChIKey is AXLOCHLTNQDFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2/c1-20(2)18-7-6-15-16(21(18,3)12-14-13-24-26-19(14)20)8-10-22(4)17(15)9-11-23(22,5)25/h7,13,15-17,25H,6,8-12H2,1-5H3.
What are the key properties of 2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol?
2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol has a molecular weight of 355.52 g/mol, XLogP of 5.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol is sourced from PubChem (CID 4108831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).