acetic acid;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-3-(1-phenyltetrazol-5-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

C53H66N6O7 — CID 167597129

IUPACacetic acid;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-3-(1-phenyltetrazol-5-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCC(=O)O.CO[C@@]12CCC(=O)C[C@@]13CCN(CC1CCC1)C2Cc1cccc(Oc2nnnn2-c2ccccc2)c13.CO[C@@]12CCC(=O)C[C@@]13CCN(CC1CCC1)C2Cc1ccccc13
InChIInChI=1S/C29H33N5O3.C22H29NO2.C2H4O2/c1-36-29-14-13-23(35)18-28(29)15-16-33(19-20-7-5-8-20)25(29)17-21-9-6-12-24(26(21)28)37-27-30-31-32-34(27)22-10-3-2-4-11-22;1-25-22-10-9-18(24)14-21(22)11-12-23(15-16-5-4-6-16)20(22)13-17-7-2-3-8-19(17)21;1-2(3)4/h2-4,6,9-12,20,25H,5,7-8,13-19H2,1H3;2-3,7-8,16,20H,4-6,9-15H2,1H3;1H3,(H,3,4)/t25?,28-,29-;20?,21-,22-;/m11./s1
InChIKeySOBBSMKUDLPTKA-DATSJCHLSA-N
MW899.15 g/mol
LogP7.85
Rot. Bonds9

About acetic acid;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-3-(1-phenyltetrazol-5-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

acetic acid;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-3-(1-phenyltetrazol-5-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (PubChem CID 167597129) has the molecular formula C53H66N6O7 and a molecular weight of 899.15 g/mol. Its IUPAC name is acetic acid;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-3-(1-phenyltetrazol-5-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.

Molecular Properties

Compound Nameacetic acid;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-3-(1-phenyltetrazol-5-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
PubChem CID167597129
Molecular FormulaC53H66N6O7
Molecular Weight899.15 g/mol
Exact Mass898.50
IUPAC Nameacetic acid;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-3-(1-phenyltetrazol-5-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCC(=O)O.CO[C@@]12CCC(=O)C[C@@]13CCN(CC1CCC1)C2Cc1cccc(Oc2nnnn2-c2ccccc2)c13.CO[C@@]12CCC(=O)C[C@@]13CCN(CC1CCC1)C2Cc1ccccc13
InChIInChI=1S/C29H33N5O3.C22H29NO2.C2H4O2/c1-36-29-14-13-23(35)18-28(29)15-16-33(19-20-7-5-8-20)25(29)17-21-9-6-12-24(26(21)28)37-27-30-31-32-34(27)22-10-3-2-4-11-22;1-25-22-10-9-18(24)14-21(22)11-12-23(15-16-5-4-6-16)20(22)13-17-7-2-3-8-19(17)21;1-2(3)4/h2-4,6,9-12,20,25H,5,7-8,13-19H2,1H3;2-3,7-8,16,20H,4-6,9-15H2,1H3;1H3,(H,3,4)/t25?,28-,29-;20?,21-,22-;/m11./s1
InChIKeySOBBSMKUDLPTKA-DATSJCHLSA-N
XLogP7.85
TPSA149.21 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.15
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze acetic acid;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-3-(1-phenyltetrazol-5-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one 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

(1S,9R,10R)-17-(cyclopropylmethyl)-3,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 71433772
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 13145948
(1R,9S,10S)-17-(cyclopropylmethyl)-4-hydroxy-3-methoxy-10-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 21456735
(1R,9R,10S)-4-hydroxy-10-methoxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 57086846
(1R,9S,10S)-17-(cyclopropylmethyl)-10-ethoxy-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 21456596
(1R,9R,10S)-17-(cyclobutylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 57088644
(1R,9R)-3-hydroxy-4,10-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 88766537
(9S,10R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 129061337
(1R,9R,10S)-4-hydroxy-10-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 172755156
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-phenylprop-2-enoate
CID 25257431
(1S,9S,10S)-3,10-dimethoxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 15966930
(9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carbothioamide
CID 137308081

Frequently Asked Questions

What is the IUPAC name of acetic acid;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-3-(1-phenyltetrazol-5-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The IUPAC name of acetic acid;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-3-(1-phenyltetrazol-5-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (CID 167597129) is acetic acid;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-3-(1-phenyltetrazol-5-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.
What is the SMILES notation for acetic acid;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-3-(1-phenyltetrazol-5-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The canonical SMILES for acetic acid;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-3-(1-phenyltetrazol-5-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is CC(=O)O.CO[C@@]12CCC(=O)C[C@@]13CCN(CC1CCC1)C2Cc1cccc(Oc2nnnn2-c2ccccc2)c13.CO[C@@]12CCC(=O)C[C@@]13CCN(CC1CCC1)C2Cc1ccccc13.
What is the InChIKey of acetic acid;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-3-(1-phenyltetrazol-5-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The InChIKey is SOBBSMKUDLPTKA-DATSJCHLSA-N. The full InChI is InChI=1S/C29H33N5O3.C22H29NO2.C2H4O2/c1-36-29-14-13-23(35)18-28(29)15-16-33(19-20-7-5-8-20)25(29)17-21-9-6-12-24(26(21)28)37-27-30-31-32-34(27)22-10-3-2-4-11-22;1-25-22-10-9-18(24)14-21(22)11-12-23(15-16-5-4-6-16)20(22)13-17-7-2-3-8-19(17)21;1-2(3)4/h2-4,6,9-12,20,25H,5,7-8,13-19H2,1H3;2-3,7-8,16,20H,4-6,9-15H2,1H3;1H3,(H,3,4)/t25?,28-,29-;20?,21-,22-;/m11./s1.
What are the key properties of acetic acid;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-3-(1-phenyltetrazol-5-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
acetic acid;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-3-(1-phenyltetrazol-5-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one has a molecular weight of 899.15 g/mol, XLogP of 7.85, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one;(1R,10S)-17-(cyclobutylmethyl)-10-methoxy-3-(1-phenyltetrazol-5-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 167597129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).