(1R,2S,6R,14R,15S,19R)-11,15-dimethoxy-5-methyl-19-(4-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene

C27H28N2O5 — CID 46227748

IUPAC(1R,2S,6R,14R,15S,19R)-11,15-dimethoxy-5-methyl-19-(4-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene
SMILESCOc1ccc2c3c1O[C@H]1[C@]4(OC)C=C[C@@]5(C[C@@H]4c4ccc([N+](=O)[O-])cc4)[C@@H](C2)N(C)CC[C@]315
InChIInChI=1S/C27H28N2O5/c1-28-13-12-26-22-17-6-9-20(32-2)23(22)34-24(26)27(33-3)11-10-25(26,21(28)14-17)15-19(27)16-4-7-18(8-5-16)29(30)31/h4-11,19,21,24H,12-15H2,1-3H3/t19-,21-,24-,25-,26+,27+/m1/s1
InChIKeyAWNRNVHRUCSKRX-FGYBOQAASA-N
MW460.53 g/mol
LogP3.99
Rot. Bonds4

About (1R,2S,6R,14R,15S,19R)-11,15-dimethoxy-5-methyl-19-(4-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene

(1R,2S,6R,14R,15S,19R)-11,15-dimethoxy-5-methyl-19-(4-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene (PubChem CID 46227748) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is (1R,2S,6R,14R,15S,19R)-11,15-dimethoxy-5-methyl-19-(4-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene.

Molecular Properties

Compound Name(1R,2S,6R,14R,15S,19R)-11,15-dimethoxy-5-methyl-19-(4-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene
PubChem CID46227748
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name(1R,2S,6R,14R,15S,19R)-11,15-dimethoxy-5-methyl-19-(4-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene
SMILESCOc1ccc2c3c1O[C@H]1[C@]4(OC)C=C[C@@]5(C[C@@H]4c4ccc([N+](=O)[O-])cc4)[C@@H](C2)N(C)CC[C@]315
InChIInChI=1S/C27H28N2O5/c1-28-13-12-26-22-17-6-9-20(32-2)23(22)34-24(26)27(33-3)11-10-25(26,21(28)14-17)15-19(27)16-4-7-18(8-5-16)29(30)31/h4-11,19,21,24H,12-15H2,1-3H3/t19-,21-,24-,25-,26+,27+/m1/s1
InChIKeyAWNRNVHRUCSKRX-FGYBOQAASA-N
XLogP3.99
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,2S,6R,14R,15S,19R)-11,15-dimethoxy-5-methyl-19-(4-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene with MolForge

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Related Compounds

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CID 44588725
(E)-N-[[(1S,2S,6R,14R,15S,16R)-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]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 71454514
(E)-N-[[(1S,2S,6R,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-trien-16-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 71461664
(E)-N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 73346493
(2S)-2-[(2R,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]-4-phenylbutan-2-ol
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(1S,2S,6R,14R,15R,16R)-16-(cyclohexylmethoxymethyl)-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-triene
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(2S,6R)-11,15-dimethoxy-5-methyl-16-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 58296552
(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-16-[(3-methoxyphenyl)methoxymethyl]-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 58296557
(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-16-[(3-methylphenyl)methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 58296569
(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-(phenoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 58296580

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,14R,15S,19R)-11,15-dimethoxy-5-methyl-19-(4-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene?
The IUPAC name of (1R,2S,6R,14R,15S,19R)-11,15-dimethoxy-5-methyl-19-(4-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene (CID 46227748) is (1R,2S,6R,14R,15S,19R)-11,15-dimethoxy-5-methyl-19-(4-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene.
What is the SMILES notation for (1R,2S,6R,14R,15S,19R)-11,15-dimethoxy-5-methyl-19-(4-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene?
The canonical SMILES for (1R,2S,6R,14R,15S,19R)-11,15-dimethoxy-5-methyl-19-(4-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene is COc1ccc2c3c1O[C@H]1[C@]4(OC)C=C[C@@]5(C[C@@H]4c4ccc([N+](=O)[O-])cc4)[C@@H](C2)N(C)CC[C@]315.
What is the InChIKey of (1R,2S,6R,14R,15S,19R)-11,15-dimethoxy-5-methyl-19-(4-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene?
The InChIKey is AWNRNVHRUCSKRX-FGYBOQAASA-N. The full InChI is InChI=1S/C27H28N2O5/c1-28-13-12-26-22-17-6-9-20(32-2)23(22)34-24(26)27(33-3)11-10-25(26,21(28)14-17)15-19(27)16-4-7-18(8-5-16)29(30)31/h4-11,19,21,24H,12-15H2,1-3H3/t19-,21-,24-,25-,26+,27+/m1/s1.
What are the key properties of (1R,2S,6R,14R,15S,19R)-11,15-dimethoxy-5-methyl-19-(4-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene?
(1R,2S,6R,14R,15S,19R)-11,15-dimethoxy-5-methyl-19-(4-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene has a molecular weight of 460.53 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,14R,15S,19R)-11,15-dimethoxy-5-methyl-19-(4-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene is sourced from PubChem (CID 46227748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).