CID 59939601

C22H26BN2O4 — CID 59939601

IUPAC—
SMILESC[B]N(C)C(=O)[C@H]1C[C@@]23C=CC1(O)C1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIInChI=1S/C22H26BN2O4/c1-23-25(3)18(27)13-11-20-6-7-22(13,28)19-21(20)8-9-24(2)15(20)10-12-4-5-14(26)17(29-19)16(12)21/h4-7,13,15,19,26,28H,8-11H2,1-3H3/t13-,15-,19?,20-,21+,22?/m1/s1
InChIKeyBZRMFSGYUIQBHU-ZDQCSHPBSA-N
MW393.27 g/mol
LogP1.08
Rot. Bonds2

About CID 59939601

CID 59939601 (PubChem CID 59939601) has the molecular formula C22H26BN2O4 and a molecular weight of 393.27 g/mol.

Molecular Properties

Compound NameCID 59939601
PubChem CID59939601
Molecular FormulaC22H26BN2O4
Molecular Weight393.27 g/mol
Exact Mass393.20
IUPAC Name—
SMILESC[B]N(C)C(=O)[C@H]1C[C@@]23C=CC1(O)C1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIInChI=1S/C22H26BN2O4/c1-23-25(3)18(27)13-11-20-6-7-22(13,28)19-21(20)8-9-24(2)15(20)10-12-4-5-14(26)17(29-19)16(12)21/h4-7,13,15,19,26,28H,8-11H2,1-3H3/t13-,15-,19?,20-,21+,22?/m1/s1
InChIKeyBZRMFSGYUIQBHU-ZDQCSHPBSA-N
XLogP1.08
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,6R,14R,15R,16R)-11,15-dihydroxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid
CID 124902177
CID 91149814
CID 91149814
CID 59939569
CID 59939569
(1R,2S,6S,16S)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-methyl-N-(2-phenylethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide
CID 59939577
(2S,6R,14R,15S)-19-(2-hydroxyheptan-2-yl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-11,15-diol
CID 3057652
1-[(1S,2S,6R,14R,15R,16S)-11,15-dihydroxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone
CID 155083967
(1R,2S,6R,14S,15R,19R)-15-methoxy-19-[(1S)-1-methoxyethyl]-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
CID 10809997
1-[(1R,2S,6R,14R,15R,16S)-11-(hydroxymethyl)-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 153302331
(1R,2S,6R,14R,15R,16S)-N-(6-aminohexyl)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide;dihydrochloride
CID 127042865
1-[(1R,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone;1-[(1S,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone;methanol;molecular hydrogen;palladium
CID 157134281
(1R,2S,6S,14R,15S,16S)-N-benzyl-5-(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide
CID 59939591
1-[(1R,2S,6R,14R,15S,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 13324122

Frequently Asked Questions

What is the IUPAC name of CID 59939601?
The IUPAC name of CID 59939601 (CID 59939601) is not available.
What is the SMILES notation for CID 59939601?
The canonical SMILES for CID 59939601 is C[B]N(C)C(=O)[C@H]1C[C@@]23C=CC1(O)C1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5.
What is the InChIKey of CID 59939601?
The InChIKey is BZRMFSGYUIQBHU-ZDQCSHPBSA-N. The full InChI is InChI=1S/C22H26BN2O4/c1-23-25(3)18(27)13-11-20-6-7-22(13,28)19-21(20)8-9-24(2)15(20)10-12-4-5-14(26)17(29-19)16(12)21/h4-7,13,15,19,26,28H,8-11H2,1-3H3/t13-,15-,19?,20-,21+,22?/m1/s1.
What are the key properties of CID 59939601?
CID 59939601 has a molecular weight of 393.27 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59939601 is sourced from PubChem (CID 59939601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).