CID 59939569

C23H28BN2O4 — CID 59939569

IUPAC—
SMILESC[B]C(=O)N(C)C1C[C@@]23C=CC1(O)C1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIInChI=1S/C23H28BN2O4/c1-24-20(27)26(3)16-12-21-7-8-23(16,28)19-22(21)9-10-25(2)15(21)11-13-5-6-14(29-4)18(30-19)17(13)22/h5-8,15-16,19,28H,9-12H2,1-4H3/t15-,16?,19?,21-,22+,23?/m1/s1
InChIKeyVBVSQMUKTAKNDR-GMHDGXCWSA-N
MW407.30 g/mol
LogP1.82
Rot. Bonds3

About CID 59939569

CID 59939569 (PubChem CID 59939569) has the molecular formula C23H28BN2O4 and a molecular weight of 407.30 g/mol.

Molecular Properties

Compound NameCID 59939569
PubChem CID59939569
Molecular FormulaC23H28BN2O4
Molecular Weight407.30 g/mol
Exact Mass407.21
IUPAC Name—
SMILESC[B]C(=O)N(C)C1C[C@@]23C=CC1(O)C1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIInChI=1S/C23H28BN2O4/c1-24-20(27)26(3)16-12-21-7-8-23(16,28)19-22(21)9-10-25(2)15(21)11-13-5-6-14(29-4)18(30-19)17(13)22/h5-8,15-16,19,28H,9-12H2,1-4H3/t15-,16?,19?,21-,22+,23?/m1/s1
InChIKeyVBVSQMUKTAKNDR-GMHDGXCWSA-N
XLogP1.82
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
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,19R)-19-[(2S)-2-hydroxybutan-2-yl]-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol
CID 101001280
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
1-[(1S,2S,6R,14S,15R,16R)-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 98475102
1-[(2S,6R,14R,15R,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 129023747
(2S)-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-tetraene-16-carboxylic acid;hydrochloride
CID 166597391
CID 59939601
CID 59939601
CID 91149814
CID 91149814
[(1R,2S,6R,14R,15R,16R)-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]methanamine
CID 23631378
[(1R,2S,6R,14R,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]-phenylmethanone
CID 138756679
(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
ethyl (1R,2S,6S,14R,15S,16R)-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-tetraene-16-carboxylate
CID 124902158
1-[(1R,2S,6R,14R,15R,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]butan-1-one
CID 118067384

Frequently Asked Questions

What is the IUPAC name of CID 59939569?
The IUPAC name of CID 59939569 (CID 59939569) is not available.
What is the SMILES notation for CID 59939569?
The canonical SMILES for CID 59939569 is C[B]C(=O)N(C)C1C[C@@]23C=CC1(O)C1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5.
What is the InChIKey of CID 59939569?
The InChIKey is VBVSQMUKTAKNDR-GMHDGXCWSA-N. The full InChI is InChI=1S/C23H28BN2O4/c1-24-20(27)26(3)16-12-21-7-8-23(16,28)19-22(21)9-10-25(2)15(21)11-13-5-6-14(29-4)18(30-19)17(13)22/h5-8,15-16,19,28H,9-12H2,1-4H3/t15-,16?,19?,21-,22+,23?/m1/s1.
What are the key properties of CID 59939569?
CID 59939569 has a molecular weight of 407.30 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59939569 is sourced from PubChem (CID 59939569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).