(1R,2S,6R,14R,15R,18S,19R)-18-butyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11,21-tetraen-11-ol

C24H29NO3 — CID 73351378

IUPAC(1R,2S,6R,14R,15R,18S,19R)-18-butyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11,21-tetraen-11-ol
SMILESCCCC[C@@H]1CO[C@]23C=C[C@@]4(C[C@H]12)[C@H]1Cc2ccc(O)c5c2[C@@]4(CCN1)[C@H]3O5
InChIInChI=1S/C24H29NO3/c1-2-3-4-15-13-27-24-8-7-22(12-16(15)24)18-11-14-5-6-17(26)20-19(14)23(22,9-10-25-18)21(24)28-20/h5-8,15-16,18,21,25-26H,2-4,9-13H2,1H3/t15-,16-,18-,21-,22-,23+,24-/m1/s1
InChIKeySDVWBEMVMAHIKI-ZKSNIRCCSA-N
MW379.50 g/mol
LogP3.46
Rot. Bonds3

About (1R,2S,6R,14R,15R,18S,19R)-18-butyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11,21-tetraen-11-ol

(1R,2S,6R,14R,15R,18S,19R)-18-butyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11,21-tetraen-11-ol (PubChem CID 73351378) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is (1R,2S,6R,14R,15R,18S,19R)-18-butyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11,21-tetraen-11-ol.

Molecular Properties

Compound Name(1R,2S,6R,14R,15R,18S,19R)-18-butyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11,21-tetraen-11-ol
PubChem CID73351378
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name(1R,2S,6R,14R,15R,18S,19R)-18-butyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11,21-tetraen-11-ol
SMILESCCCC[C@@H]1CO[C@]23C=C[C@@]4(C[C@H]12)[C@H]1Cc2ccc(O)c5c2[C@@]4(CCN1)[C@H]3O5
InChIInChI=1S/C24H29NO3/c1-2-3-4-15-13-27-24-8-7-22(12-16(15)24)18-11-14-5-6-17(26)20-19(14)23(22,9-10-25-18)21(24)28-20/h5-8,15-16,18,21,25-26H,2-4,9-13H2,1H3/t15-,16-,18-,21-,22-,23+,24-/m1/s1
InChIKeySDVWBEMVMAHIKI-ZKSNIRCCSA-N
XLogP3.46
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,14R,15R,18S,19R)-18-butyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11,21-tetraen-11-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

7-ethyl-4a-methyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 59167314
(1S,2S,6R,14R,15R)-N-benzyl-11,15-dihydroxy-N-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide
CID 142536979
1-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 14760013
(4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57380980
2-but-1-en-2-yl-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol;ethane
CID 155718176
(1R,2S,6R,14S,15R)-15-methyl-11-phosphoroso-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene
CID 162295282
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 5497189
10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol
CID 57121238
(2S,6R,14R,15S)-19-(2-hydroxyheptan-2-yl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-11,15-diol
CID 3057652
(1S,2S,14R,15R,16R)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 59439390
7-ethyl-4a-ethynyl-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 91286002
(4R,12bS)-6-(cyclopropylmethyl)-7-methylidene-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 67702475

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,14R,15R,18S,19R)-18-butyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11,21-tetraen-11-ol?
The IUPAC name of (1R,2S,6R,14R,15R,18S,19R)-18-butyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11,21-tetraen-11-ol (CID 73351378) is (1R,2S,6R,14R,15R,18S,19R)-18-butyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11,21-tetraen-11-ol.
What is the SMILES notation for (1R,2S,6R,14R,15R,18S,19R)-18-butyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11,21-tetraen-11-ol?
The canonical SMILES for (1R,2S,6R,14R,15R,18S,19R)-18-butyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11,21-tetraen-11-ol is CCCC[C@@H]1CO[C@]23C=C[C@@]4(C[C@H]12)[C@H]1Cc2ccc(O)c5c2[C@@]4(CCN1)[C@H]3O5.
What is the InChIKey of (1R,2S,6R,14R,15R,18S,19R)-18-butyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11,21-tetraen-11-ol?
The InChIKey is SDVWBEMVMAHIKI-ZKSNIRCCSA-N. The full InChI is InChI=1S/C24H29NO3/c1-2-3-4-15-13-27-24-8-7-22(12-16(15)24)18-11-14-5-6-17(26)20-19(14)23(22,9-10-25-18)21(24)28-20/h5-8,15-16,18,21,25-26H,2-4,9-13H2,1H3/t15-,16-,18-,21-,22-,23+,24-/m1/s1.
What are the key properties of (1R,2S,6R,14R,15R,18S,19R)-18-butyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11,21-tetraen-11-ol?
(1R,2S,6R,14R,15R,18S,19R)-18-butyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11,21-tetraen-11-ol has a molecular weight of 379.50 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,14R,15R,18S,19R)-18-butyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11,21-tetraen-11-ol is sourced from PubChem (CID 73351378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).