(1S,2S,13R,21R)-16-methoxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol

C24H24N2O3 — CID 11280688

IUPAC(1S,2S,13R,21R)-16-methoxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol
SMILESCOc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C24H24N2O3/c1-26-10-9-23-19-13-7-8-17(28-2)21(19)29-22(23)20-15(12-24(23,27)18(26)11-13)14-5-3-4-6-16(14)25-20/h3-8,18,22,25,27H,9-12H2,1-2H3/t18-,22+,23+,24-/m1/s1
InChIKeyHPRLAWOHFRYBFS-IBURTVSXSA-N
MW388.47 g/mol
LogP3.10
Rot. Bonds1

About (1S,2S,13R,21R)-16-methoxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol

(1S,2S,13R,21R)-16-methoxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol (PubChem CID 11280688) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is (1S,2S,13R,21R)-16-methoxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol.

Molecular Properties

Compound Name(1S,2S,13R,21R)-16-methoxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol
PubChem CID11280688
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name(1S,2S,13R,21R)-16-methoxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol
SMILESCOc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C24H24N2O3/c1-26-10-9-23-19-13-7-8-17(28-2)21(19)29-22(23)20-15(12-24(23,27)18(26)11-13)14-5-3-4-6-16(14)25-20/h3-8,18,22,25,27H,9-12H2,1-2H3/t18-,22+,23+,24-/m1/s1
InChIKeyHPRLAWOHFRYBFS-IBURTVSXSA-N
XLogP3.10
TPSA57.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S,13R,21R)-16-methoxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,13R,21R)-16-methoxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol?
The IUPAC name of (1S,2S,13R,21R)-16-methoxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol (CID 11280688) is (1S,2S,13R,21R)-16-methoxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol.
What is the SMILES notation for (1S,2S,13R,21R)-16-methoxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol?
The canonical SMILES for (1S,2S,13R,21R)-16-methoxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol is COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of (1S,2S,13R,21R)-16-methoxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol?
The InChIKey is HPRLAWOHFRYBFS-IBURTVSXSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-26-10-9-23-19-13-7-8-17(28-2)21(19)29-22(23)20-15(12-24(23,27)18(26)11-13)14-5-3-4-6-16(14)25-20/h3-8,18,22,25,27H,9-12H2,1-2H3/t18-,22+,23+,24-/m1/s1.
What are the key properties of (1S,2S,13R,21R)-16-methoxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol?
(1S,2S,13R,21R)-16-methoxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol has a molecular weight of 388.47 g/mol, XLogP of 3.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,13R,21R)-16-methoxy-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol is sourced from PubChem (CID 11280688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).