2-bromo-N-[(1R,2S,6R,14R)-11-hydroxy-15-methoxy-5-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]acetamide

C24H27BrN2O4 — CID 172941500

IUPAC2-bromo-N-[(1R,2S,6R,14R)-11-hydroxy-15-methoxy-5-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]acetamide
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2(OC)C=C[C@@]3(CC2NC(=O)CBr)[C@H]1C5
InChIInChI=1S/C24H27BrN2O4/c1-3-9-27-10-8-23-19-14-4-5-15(28)20(19)31-21(23)24(30-2)7-6-22(23,17(27)11-14)12-16(24)26-18(29)13-25/h3-7,16-17,21,28H,1,8-13H2,2H3,(H,26,29)/t16?,17-,21-,22-,23+,24?/m1/s1
InChIKeyYOYUCXSWRXGHBG-MZVNJOAWSA-N
MW487.39 g/mol
LogP2.43
Rot. Bonds5

About 2-bromo-N-[(1R,2S,6R,14R)-11-hydroxy-15-methoxy-5-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]acetamide

2-bromo-N-[(1R,2S,6R,14R)-11-hydroxy-15-methoxy-5-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]acetamide (PubChem CID 172941500) has the molecular formula C24H27BrN2O4 and a molecular weight of 487.39 g/mol. Its IUPAC name is 2-bromo-N-[(1R,2S,6R,14R)-11-hydroxy-15-methoxy-5-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[(1R,2S,6R,14R)-11-hydroxy-15-methoxy-5-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]acetamide
PubChem CID172941500
Molecular FormulaC24H27BrN2O4
Molecular Weight487.39 g/mol
Exact Mass486.12
IUPAC Name2-bromo-N-[(1R,2S,6R,14R)-11-hydroxy-15-methoxy-5-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]acetamide
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2(OC)C=C[C@@]3(CC2NC(=O)CBr)[C@H]1C5
InChIInChI=1S/C24H27BrN2O4/c1-3-9-27-10-8-23-19-14-4-5-15(28)20(19)31-21(23)24(30-2)7-6-22(23,17(27)11-14)12-16(24)26-18(29)13-25/h3-7,16-17,21,28H,1,8-13H2,2H3,(H,26,29)/t16?,17-,21-,22-,23+,24?/m1/s1
InChIKeyYOYUCXSWRXGHBG-MZVNJOAWSA-N
XLogP2.43
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[(1R,2S,6R,14R)-11-hydroxy-15-methoxy-5-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]acetamide with MolForge

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Related Compounds

methyl (E)-4-[[(1R,2S,6R,14R,16S)-11-hydroxy-15-methoxy-5-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]amino]-4-oxobut-2-enoate
CID 71717282
methyl 4-[[(1R,2S,6R,14R,16S)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]amino]-4-oxobut-2-enoate
CID 176731803
N-[(1R,2S,6R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-3-phenylpropanamide
CID 91225552
(2S,15S,19R)-5-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy-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 71076276
(1R,2S,6R,15R)-5-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy-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 67702563
(1R,2S,6R,19R)-5-(cyclopropylmethyl)-19-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-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 140615662
benzyl N-[(1R,2S,6S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]carbamate
CID 59939565
(2E,4E)-N-[(1R,2S,6S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-5-phenylpenta-2,4-dienamide
CID 59939608
(1S,2S,6R,14R,15R,16R)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-5-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 23242433
(1R,2S,6R,14R,15R,19R)-5-benzyl-19-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-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 162456814
(1R,2S,6S,16S)-5-(cyclopropylmethyl)-11,15-dimethoxy-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 59939575
[(1R,2S,6R,15R)-5-(cyclopropylmethyl)-15-methoxy-19-(5-phenylpenta-2,4-dienoylamino)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-yl] 5-phenylpenta-2,4-dienoate
CID 91042722

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1R,2S,6R,14R)-11-hydroxy-15-methoxy-5-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]acetamide?
The IUPAC name of 2-bromo-N-[(1R,2S,6R,14R)-11-hydroxy-15-methoxy-5-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]acetamide (CID 172941500) is 2-bromo-N-[(1R,2S,6R,14R)-11-hydroxy-15-methoxy-5-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]acetamide.
What is the SMILES notation for 2-bromo-N-[(1R,2S,6R,14R)-11-hydroxy-15-methoxy-5-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]acetamide?
The canonical SMILES for 2-bromo-N-[(1R,2S,6R,14R)-11-hydroxy-15-methoxy-5-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]acetamide is C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2(OC)C=C[C@@]3(CC2NC(=O)CBr)[C@H]1C5.
What is the InChIKey of 2-bromo-N-[(1R,2S,6R,14R)-11-hydroxy-15-methoxy-5-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]acetamide?
The InChIKey is YOYUCXSWRXGHBG-MZVNJOAWSA-N. The full InChI is InChI=1S/C24H27BrN2O4/c1-3-9-27-10-8-23-19-14-4-5-15(28)20(19)31-21(23)24(30-2)7-6-22(23,17(27)11-14)12-16(24)26-18(29)13-25/h3-7,16-17,21,28H,1,8-13H2,2H3,(H,26,29)/t16?,17-,21-,22-,23+,24?/m1/s1.
What are the key properties of 2-bromo-N-[(1R,2S,6R,14R)-11-hydroxy-15-methoxy-5-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]acetamide?
2-bromo-N-[(1R,2S,6R,14R)-11-hydroxy-15-methoxy-5-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]acetamide has a molecular weight of 487.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1R,2S,6R,14R)-11-hydroxy-15-methoxy-5-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]acetamide is sourced from PubChem (CID 172941500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).