[(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

C45H44N2O5 — CID 91042722

IUPAC[(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
SMILESCO[C@]12C=C[C@@]3(CC1NC(=O)C=CC=Cc1ccccc1)[C@H]1Cc4ccc(OC(=O)C=CC=Cc5ccccc5)c5c4[C@@]3(CCN1CC1CC1)C2O5
InChIInChI=1S/C45H44N2O5/c1-50-45-25-24-43(29-36(45)46-38(48)18-10-8-16-31-12-4-2-5-13-31)37-28-34-22-23-35(51-39(49)19-11-9-17-32-14-6-3-7-15-32)41-40(34)44(43,42(45)52-41)26-27-47(37)30-33-20-21-33/h2-19,22-25,33,36-37,42H,20-21,26-30H2,1H3,(H,46,48)/t36?,37-,42?,43-,44+,45-/m1/s1
InChIKeyDNYGSHGVDCTTPX-YIYSUBGYSA-N
MW692.86 g/mol
LogP7.00
Rot. Bonds11

About [(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

[(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 (PubChem CID 91042722) has the molecular formula C45H44N2O5 and a molecular weight of 692.86 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91042722
Molecular FormulaC45H44N2O5
Molecular Weight692.86 g/mol
Exact Mass692.33
IUPAC Name[(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
SMILESCO[C@]12C=C[C@@]3(CC1NC(=O)C=CC=Cc1ccccc1)[C@H]1Cc4ccc(OC(=O)C=CC=Cc5ccccc5)c5c4[C@@]3(CCN1CC1CC1)C2O5
InChIInChI=1S/C45H44N2O5/c1-50-45-25-24-43(29-36(45)46-38(48)18-10-8-16-31-12-4-2-5-13-31)37-28-34-22-23-35(51-39(49)19-11-9-17-32-14-6-3-7-15-32)41-40(34)44(43,42(45)52-41)26-27-47(37)30-33-20-21-33/h2-19,22-25,33,36-37,42H,20-21,26-30H2,1H3,(H,46,48)/t36?,37-,42?,43-,44+,45-/m1/s1
InChIKeyDNYGSHGVDCTTPX-YIYSUBGYSA-N
XLogP7.00
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.86
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

(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
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
(2E,4E)-N-[(1R,2S,6S,14R,15S,16S)-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-tetraen-16-yl]-5-phenylpenta-2,4-dienamide
CID 59939570
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
[19-acetyl-5-(cyclopropylmethyl)-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-yl] acetate
CID 90799428
(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
1-[(1S,2R,6S,14S,15S,16R)-5-(cyclopropylmethyl)-15-methoxy-11-phenylmethoxy-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 166672854
1-[(1R,2S,6R,14R,15R)-5-(cyclopropylmethyl)-15-methoxy-11-phenylmethoxy-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 151048922
1-[(1R,2S,6R,14R,15R,16S)-11-butoxy-5-(cyclopropylmethyl)-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]ethanone
CID 157428330
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
benzyl 2-[[[(1R,2S,6R,14R,15R,16R)-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]-phenylmethyl]amino]acetate
CID 90208154
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@]12C=C[C@@]3(CC1NC(=O)C=CC=Cc1ccccc1)[C@H]1Cc4ccc(OC(=O)C=CC=Cc5ccccc5)c5c4[C@@]3(CCN1CC1CC1)C2O5.
What is the InChIKey of [(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?
The InChIKey is DNYGSHGVDCTTPX-YIYSUBGYSA-N. The full InChI is InChI=1S/C45H44N2O5/c1-50-45-25-24-43(29-36(45)46-38(48)18-10-8-16-31-12-4-2-5-13-31)37-28-34-22-23-35(51-39(49)19-11-9-17-32-14-6-3-7-15-32)41-40(34)44(43,42(45)52-41)26-27-47(37)30-33-20-21-33/h2-19,22-25,33,36-37,42H,20-21,26-30H2,1H3,(H,46,48)/t36?,37-,42?,43-,44+,45-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 692.86 g/mol, XLogP of 7.00, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 91042722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).