(14R)-4,5,9,20-tetramethyl-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-trien-17-ol

C21H29NO4 — CID 144582107

IUPAC(14R)-4,5,9,20-tetramethyl-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-trien-17-ol
SMILESCc1ccc(O)c2c1C13CCN(C)C(C)C1CC1C(C)OCOC1[C@@H]3O2
InChIInChI=1S/C21H29NO4/c1-11-5-6-16(23)19-17(11)21-7-8-22(4)12(2)15(21)9-14-13(3)24-10-25-18(14)20(21)26-19/h5-6,12-15,18,20,23H,7-10H2,1-4H3/t12?,13?,14?,15?,18?,20-,21?/m0/s1
InChIKeyJUQSARYGFGEANS-XVLAZVQFSA-N
MW359.47 g/mol
LogP2.82
Rot. Bonds

About (14R)-4,5,9,20-tetramethyl-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-trien-17-ol

(14R)-4,5,9,20-tetramethyl-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-trien-17-ol (PubChem CID 144582107) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (14R)-4,5,9,20-tetramethyl-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-trien-17-ol.

Molecular Properties

Compound Name(14R)-4,5,9,20-tetramethyl-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-trien-17-ol
PubChem CID144582107
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(14R)-4,5,9,20-tetramethyl-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-trien-17-ol
SMILESCc1ccc(O)c2c1C13CCN(C)C(C)C1CC1C(C)OCOC1[C@@H]3O2
InChIInChI=1S/C21H29NO4/c1-11-5-6-16(23)19-17(11)21-7-8-22(4)12(2)15(21)9-14-13(3)24-10-25-18(14)20(21)26-19/h5-6,12-15,18,20,23H,7-10H2,1-4H3/t12?,13?,14?,15?,18?,20-,21?/m0/s1
InChIKeyJUQSARYGFGEANS-XVLAZVQFSA-N
XLogP2.82
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (14R)-4,5,9,20-tetramethyl-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-trien-17-ol with MolForge

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Related Compounds

acetylene;(8R,14R)-4,5,9,20-tetramethyl-17-phenylmethoxy-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-triene
CID 144582137
(4R,4aR,7aS,12bS)-3,7-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,9-diol
CID 154733657
(7aR)-7-methoxy-3,4,12-trimethyl-9-phenylmethoxy-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline
CID 144657625
(4R,4aR,7S,7aR,12bS)-3,6-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 90411173
(4aR,7R,7aR,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 143567873
(7S)-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 147981626
(4R,7R,7aR,12bS)-7-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 169442799
(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-carbaldehyde
CID 174493178
(7aR)-7,9-dimethoxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline;cyclopropanethiol;ethane;ethylbenzene
CID 143934449
(4S,4aS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 146782733
(7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 11161935
(4R,4aR,7S,7aR,12bS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 66767008

Frequently Asked Questions

What is the IUPAC name of (14R)-4,5,9,20-tetramethyl-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-trien-17-ol?
The IUPAC name of (14R)-4,5,9,20-tetramethyl-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-trien-17-ol (CID 144582107) is (14R)-4,5,9,20-tetramethyl-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-trien-17-ol.
What is the SMILES notation for (14R)-4,5,9,20-tetramethyl-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-trien-17-ol?
The canonical SMILES for (14R)-4,5,9,20-tetramethyl-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-trien-17-ol is Cc1ccc(O)c2c1C13CCN(C)C(C)C1CC1C(C)OCOC1[C@@H]3O2.
What is the InChIKey of (14R)-4,5,9,20-tetramethyl-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-trien-17-ol?
The InChIKey is JUQSARYGFGEANS-XVLAZVQFSA-N. The full InChI is InChI=1S/C21H29NO4/c1-11-5-6-16(23)19-17(11)21-7-8-22(4)12(2)15(21)9-14-13(3)24-10-25-18(14)20(21)26-19/h5-6,12-15,18,20,23H,7-10H2,1-4H3/t12?,13?,14?,15?,18?,20-,21?/m0/s1.
What are the key properties of (14R)-4,5,9,20-tetramethyl-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-trien-17-ol?
(14R)-4,5,9,20-tetramethyl-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-trien-17-ol has a molecular weight of 359.47 g/mol, XLogP of 2.82, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-4,5,9,20-tetramethyl-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-trien-17-ol is sourced from PubChem (CID 144582107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).