2-(1,2,8-trimethyl-6,10-dioxa-23-azaheptacyclo[12.10.0.02,12.05,11.09,11.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol

C27H35NO3 — CID 163040478

IUPAC2-(1,2,8-trimethyl-6,10-dioxa-23-azaheptacyclo[12.10.0.02,12.05,11.09,11.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol
SMILESCC1C(C(C)(C)O)OC2CCC3(C)C(CC4Cc5c([nH]c6ccccc56)C43C)C23OC13
InChIInChI=1S/C27H35NO3/c1-14-22(24(2,3)29)30-20-10-11-25(4)19(27(20)23(14)31-27)13-15-12-17-16-8-6-7-9-18(16)28-21(17)26(15,25)5/h6-9,14-15,19-20,22-23,28-29H,10-13H2,1-5H3
InChIKeyOLXSVMZYTCLUCL-UHFFFAOYSA-N
MW421.58 g/mol
LogP4.73
Rot. Bonds1

About 2-(1,2,8-trimethyl-6,10-dioxa-23-azaheptacyclo[12.10.0.02,12.05,11.09,11.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol

2-(1,2,8-trimethyl-6,10-dioxa-23-azaheptacyclo[12.10.0.02,12.05,11.09,11.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol (PubChem CID 163040478) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is 2-(1,2,8-trimethyl-6,10-dioxa-23-azaheptacyclo[12.10.0.02,12.05,11.09,11.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol.

Molecular Properties

Compound Name2-(1,2,8-trimethyl-6,10-dioxa-23-azaheptacyclo[12.10.0.02,12.05,11.09,11.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol
PubChem CID163040478
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Name2-(1,2,8-trimethyl-6,10-dioxa-23-azaheptacyclo[12.10.0.02,12.05,11.09,11.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol
SMILESCC1C(C(C)(C)O)OC2CCC3(C)C(CC4Cc5c([nH]c6ccccc56)C43C)C23OC13
InChIInChI=1S/C27H35NO3/c1-14-22(24(2,3)29)30-20-10-11-25(4)19(27(20)23(14)31-27)13-15-12-17-16-8-6-7-9-18(16)28-21(17)26(15,25)5/h6-9,14-15,19-20,22-23,28-29H,10-13H2,1-5H3
InChIKeyOLXSVMZYTCLUCL-UHFFFAOYSA-N
XLogP4.73
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-(1,2,8-trimethyl-6,10-dioxa-23-azaheptacyclo[12.10.0.02,12.05,11.09,11.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol
CID 14166138
(1S,2S,5S,7S,9R,10R,11S,14S)-7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol
CID 97290199
(1S,12S,15R,16S,17S,20S)-16-(4-hydroxy-4-methylpent-2-enyl)-1,16,20-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol
CID 162918405
(1S,16S,20S)-1,16,20-trimethyl-16-(4-methylpent-3-enyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol
CID 11960775
acetylene;(1S,2S,7S)-7-[2-(hydroxymethoxy)propan-2-yl]-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-12-ol;2-methylprop-1-ene
CID 143318215
[(1S,2R,11S,14S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-yl] acetate
CID 163650720
(1S,5S,18S)-18-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 143789778
1,2-dimethyl-7-prop-1-en-2-yl-10-oxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraene-8,12-diol
CID 163049717
(1S,5S,16R,18S,19S)-18,19-dihydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 71018929
2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl]propan-2-yl acetate
CID 163079052
[(5S,18S)-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 143789804
(1R,4S,5R,16R,19R,23S)-19-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 163190134

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,8-trimethyl-6,10-dioxa-23-azaheptacyclo[12.10.0.02,12.05,11.09,11.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol?
The IUPAC name of 2-(1,2,8-trimethyl-6,10-dioxa-23-azaheptacyclo[12.10.0.02,12.05,11.09,11.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol (CID 163040478) is 2-(1,2,8-trimethyl-6,10-dioxa-23-azaheptacyclo[12.10.0.02,12.05,11.09,11.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol.
What is the SMILES notation for 2-(1,2,8-trimethyl-6,10-dioxa-23-azaheptacyclo[12.10.0.02,12.05,11.09,11.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol?
The canonical SMILES for 2-(1,2,8-trimethyl-6,10-dioxa-23-azaheptacyclo[12.10.0.02,12.05,11.09,11.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol is CC1C(C(C)(C)O)OC2CCC3(C)C(CC4Cc5c([nH]c6ccccc56)C43C)C23OC13.
What is the InChIKey of 2-(1,2,8-trimethyl-6,10-dioxa-23-azaheptacyclo[12.10.0.02,12.05,11.09,11.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol?
The InChIKey is OLXSVMZYTCLUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO3/c1-14-22(24(2,3)29)30-20-10-11-25(4)19(27(20)23(14)31-27)13-15-12-17-16-8-6-7-9-18(16)28-21(17)26(15,25)5/h6-9,14-15,19-20,22-23,28-29H,10-13H2,1-5H3.
What are the key properties of 2-(1,2,8-trimethyl-6,10-dioxa-23-azaheptacyclo[12.10.0.02,12.05,11.09,11.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol?
2-(1,2,8-trimethyl-6,10-dioxa-23-azaheptacyclo[12.10.0.02,12.05,11.09,11.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol has a molecular weight of 421.58 g/mol, XLogP of 4.73, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,8-trimethyl-6,10-dioxa-23-azaheptacyclo[12.10.0.02,12.05,11.09,11.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol is sourced from PubChem (CID 163040478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).