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

C27H30N2O6 — CID 71717282

IUPACmethyl (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
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2(OC)C=C[C@@]3(C[C@@H]2NC(=O)/C=C/C(=O)OC)[C@H]1C5
InChIInChI=1S/C27H30N2O6/c1-4-12-29-13-11-26-22-16-5-6-17(30)23(22)35-24(26)27(34-3)10-9-25(26,19(29)14-16)15-18(27)28-20(31)7-8-21(32)33-2/h4-10,18-19,24,30H,1,11-15H2,2-3H3,(H,28,31)/b8-7+/t18-,19+,24+,25+,26-,27?/m0/s1
InChIKeyKUKPWDFVINYJHN-HOVAZOFSSA-N
MW478.55 g/mol
LogP1.77
Rot. Bonds6

About 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

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 (PubChem CID 71717282) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID71717282
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Namemethyl (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
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2(OC)C=C[C@@]3(C[C@@H]2NC(=O)/C=C/C(=O)OC)[C@H]1C5
InChIInChI=1S/C27H30N2O6/c1-4-12-29-13-11-26-22-16-5-6-17(30)23(22)35-24(26)27(34-3)10-9-25(26,19(29)14-16)15-18(27)28-20(31)7-8-21(32)33-2/h4-10,18-19,24,30H,1,11-15H2,2-3H3,(H,28,31)/b8-7+/t18-,19+,24+,25+,26-,27?/m0/s1
InChIKeyKUKPWDFVINYJHN-HOVAZOFSSA-N
XLogP1.77
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
methyl 4-[(4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)amino]-4-oxobut-2-enoate
CID 54476490
(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
[(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
(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
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
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
methyl (E)-4-[[(7S,7aS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-oxobut-2-enoate
CID 6439645
methyl (E)-4-[[(4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-oxobut-2-enoate
CID 6540720

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2(OC)C=C[C@@]3(C[C@@H]2NC(=O)/C=C/C(=O)OC)[C@H]1C5.
What is the InChIKey of 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?
The InChIKey is KUKPWDFVINYJHN-HOVAZOFSSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-4-12-29-13-11-26-22-16-5-6-17(30)23(22)35-24(26)27(34-3)10-9-25(26,19(29)14-16)15-18(27)28-20(31)7-8-21(32)33-2/h4-10,18-19,24,30H,1,11-15H2,2-3H3,(H,28,31)/b8-7+/t18-,19+,24+,25+,26-,27?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 478.55 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71717282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).