(2Z,5S,8R)-15,16-dimethoxy-18-oxa-10-azatetracyclo[7.7.1.12,8.013,17]octadeca-1(17),2,9,13,15-pentaen-5-ol

C18H21NO4 — CID 102388885

IUPAC(2Z,5S,8R)-15,16-dimethoxy-18-oxa-10-azatetracyclo[7.7.1.12,8.013,17]octadeca-1(17),2,9,13,15-pentaen-5-ol
SMILESCOc1cc2c3c(c1OC)/C1=C/C[C@@H](O)CC[C@@H](O1)C3=NCC2
InChIInChI=1S/C18H21NO4/c1-21-14-9-10-7-8-19-17-13-6-4-11(20)3-5-12(23-13)16(15(10)17)18(14)22-2/h5,9,11,13,20H,3-4,6-8H2,1-2H3/b12-5-/t11-,13-/m1/s1
InChIKeyCTANNMFQGGLVEE-AALFMFEUSA-N
MW315.37 g/mol
LogP2.33
Rot. Bonds2

About (2Z,5S,8R)-15,16-dimethoxy-18-oxa-10-azatetracyclo[7.7.1.12,8.013,17]octadeca-1(17),2,9,13,15-pentaen-5-ol

(2Z,5S,8R)-15,16-dimethoxy-18-oxa-10-azatetracyclo[7.7.1.12,8.013,17]octadeca-1(17),2,9,13,15-pentaen-5-ol (PubChem CID 102388885) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2Z,5S,8R)-15,16-dimethoxy-18-oxa-10-azatetracyclo[7.7.1.12,8.013,17]octadeca-1(17),2,9,13,15-pentaen-5-ol.

Molecular Properties

Compound Name(2Z,5S,8R)-15,16-dimethoxy-18-oxa-10-azatetracyclo[7.7.1.12,8.013,17]octadeca-1(17),2,9,13,15-pentaen-5-ol
PubChem CID102388885
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(2Z,5S,8R)-15,16-dimethoxy-18-oxa-10-azatetracyclo[7.7.1.12,8.013,17]octadeca-1(17),2,9,13,15-pentaen-5-ol
SMILESCOc1cc2c3c(c1OC)/C1=C/C[C@@H](O)CC[C@@H](O1)C3=NCC2
InChIInChI=1S/C18H21NO4/c1-21-14-9-10-7-8-19-17-13-6-4-11(20)3-5-12(23-13)16(15(10)17)18(14)22-2/h5,9,11,13,20H,3-4,6-8H2,1-2H3/b12-5-/t11-,13-/m1/s1
InChIKeyCTANNMFQGGLVEE-AALFMFEUSA-N
XLogP2.33
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2Z,5S,8R)-15,16-dimethoxy-18-oxa-10-azatetracyclo[7.7.1.12,8.013,17]octadeca-1(17),2,9,13,15-pentaen-5-ol with MolForge

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Related Compounds

(5S,9S)-15,16-dimethoxy-10-methyl-18-oxa-10-azatetracyclo[7.7.1.12,8.013,17]octadeca-1(17),2,7,13,15-pentaen-5-ol
CID 163032281
4,5,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,13,15-heptaene
CID 100937143
7-hydroxy-2,3,4-trimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 71271654
1-(3,4-dimethoxyphenyl)-6,7,8-trimethoxy-3,4-dihydroisoquinoline
CID 44625349
(1R)-4-methoxycyclohex-3-en-1-ol
CID 86316817
1-[(3,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-8-ol
CID 135817515
2,3,4-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ol
CID 24973086
1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-3,4-dihydroisoquinoline
CID 11995365
5,7-dimethoxy-9,10-dihydrophenanthrene-2,4,6-triol
CID 10446799
methyl (8R)-8-hydroxy-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4-carboxylate
CID 25131122
N-[(10S)-3,4,5,14,16-pentamethoxy-15-oxo-11-oxatricyclo[10.5.0.02,7]heptadeca-1(12),2,4,6,13,16-hexaen-10-yl]acetamide
CID 10599452
6,8-dimethoxy-3,4-dihydroisoquinolin-7-ol
CID 91665418

Frequently Asked Questions

What is the IUPAC name of (2Z,5S,8R)-15,16-dimethoxy-18-oxa-10-azatetracyclo[7.7.1.12,8.013,17]octadeca-1(17),2,9,13,15-pentaen-5-ol?
The IUPAC name of (2Z,5S,8R)-15,16-dimethoxy-18-oxa-10-azatetracyclo[7.7.1.12,8.013,17]octadeca-1(17),2,9,13,15-pentaen-5-ol (CID 102388885) is (2Z,5S,8R)-15,16-dimethoxy-18-oxa-10-azatetracyclo[7.7.1.12,8.013,17]octadeca-1(17),2,9,13,15-pentaen-5-ol.
What is the SMILES notation for (2Z,5S,8R)-15,16-dimethoxy-18-oxa-10-azatetracyclo[7.7.1.12,8.013,17]octadeca-1(17),2,9,13,15-pentaen-5-ol?
The canonical SMILES for (2Z,5S,8R)-15,16-dimethoxy-18-oxa-10-azatetracyclo[7.7.1.12,8.013,17]octadeca-1(17),2,9,13,15-pentaen-5-ol is COc1cc2c3c(c1OC)/C1=C/C[C@@H](O)CC[C@@H](O1)C3=NCC2.
What is the InChIKey of (2Z,5S,8R)-15,16-dimethoxy-18-oxa-10-azatetracyclo[7.7.1.12,8.013,17]octadeca-1(17),2,9,13,15-pentaen-5-ol?
The InChIKey is CTANNMFQGGLVEE-AALFMFEUSA-N. The full InChI is InChI=1S/C18H21NO4/c1-21-14-9-10-7-8-19-17-13-6-4-11(20)3-5-12(23-13)16(15(10)17)18(14)22-2/h5,9,11,13,20H,3-4,6-8H2,1-2H3/b12-5-/t11-,13-/m1/s1.
What are the key properties of (2Z,5S,8R)-15,16-dimethoxy-18-oxa-10-azatetracyclo[7.7.1.12,8.013,17]octadeca-1(17),2,9,13,15-pentaen-5-ol?
(2Z,5S,8R)-15,16-dimethoxy-18-oxa-10-azatetracyclo[7.7.1.12,8.013,17]octadeca-1(17),2,9,13,15-pentaen-5-ol has a molecular weight of 315.37 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5S,8R)-15,16-dimethoxy-18-oxa-10-azatetracyclo[7.7.1.12,8.013,17]octadeca-1(17),2,9,13,15-pentaen-5-ol is sourced from PubChem (CID 102388885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).