(9S)-13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol

C28H23N5O4 — CID 28693770

IUPAC(9S)-13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
SMILESCOc1ccc(/C(C)=N\OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@@H]4c2ccccc2)cc1
InChIInChI=1S/C28H23N5O4/c1-17(18-8-11-21(35-2)12-9-18)32-36-15-24-30-27-26-25(19-6-4-3-5-7-19)22-13-10-20(34)14-23(22)37-28(26)29-16-33(27)31-24/h3-14,16,25,34H,15H2,1-2H3/b32-17-/t25-/m0/s1
InChIKeyLYYWQCNZWLATKF-WTIWRVHUSA-N
MW493.52 g/mol
LogP5.07
Rot. Bonds6

About (9S)-13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol

(9S)-13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol (PubChem CID 28693770) has the molecular formula C28H23N5O4 and a molecular weight of 493.52 g/mol. Its IUPAC name is (9S)-13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol.

Molecular Properties

Compound Name(9S)-13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
PubChem CID28693770
Molecular FormulaC28H23N5O4
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Name(9S)-13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
SMILESCOc1ccc(/C(C)=N\OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@@H]4c2ccccc2)cc1
InChIInChI=1S/C28H23N5O4/c1-17(18-8-11-21(35-2)12-9-18)32-36-15-24-30-27-26-25(19-6-4-3-5-7-19)22-13-10-20(34)14-23(22)37-28(26)29-16-33(27)31-24/h3-14,16,25,34H,15H2,1-2H3/b32-17-/t25-/m0/s1
InChIKeyLYYWQCNZWLATKF-WTIWRVHUSA-N
XLogP5.07
TPSA103.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (9S)-13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-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

9-(4-methoxyphenyl)-13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 6276719
1-(4-methoxyphenyl)-N-[[2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]methoxy]ethanimine
CID 71950796
9-(4-methoxyphenyl)-13-[(4-methylphenoxy)methyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 3322250
(9S)-13-[(4-chlorophenoxy)methyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 40964740
13-[(3,4-dimethoxyphenyl)methyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 3766657
(9S)-9-(4-methoxyphenyl)-13-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 40954823
(E)-1-phenyl-N-[[(2R)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]methoxy]ethanimine
CID 40969133
13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 6373788
N-[(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(4-methoxyphenyl)ethanimine
CID 3795932
(9R)-9,13-bis(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 40999954
13-(1,3-benzoxazol-2-ylsulfanylmethyl)-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 3477549
13-(phenoxymethyl)-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 4895668

Frequently Asked Questions

What is the IUPAC name of (9S)-13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The IUPAC name of (9S)-13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol (CID 28693770) is (9S)-13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol.
What is the SMILES notation for (9S)-13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The canonical SMILES for (9S)-13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol is COc1ccc(/C(C)=N\OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@@H]4c2ccccc2)cc1.
What is the InChIKey of (9S)-13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The InChIKey is LYYWQCNZWLATKF-WTIWRVHUSA-N. The full InChI is InChI=1S/C28H23N5O4/c1-17(18-8-11-21(35-2)12-9-18)32-36-15-24-30-27-26-25(19-6-4-3-5-7-19)22-13-10-20(34)14-23(22)37-28(26)29-16-33(27)31-24/h3-14,16,25,34H,15H2,1-2H3/b32-17-/t25-/m0/s1.
What are the key properties of (9S)-13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
(9S)-13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol has a molecular weight of 493.52 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol is sourced from PubChem (CID 28693770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).