(1S,2S,6R,14R,15R,18S)-11,15-dimethoxy-5-methyl-18-(3-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 46227768

IUPAC(1S,2S,6R,14R,15R,18S)-11,15-dimethoxy-5-methyl-18-(3-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@]34CCN(C)[C@H](C2)[C@]42C=C[C@]1(OC)C[C@H]2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H28N2O5/c1-28-12-11-27-22-17-7-8-20(32-2)23(22)34-24(27)25(33-3)9-10-26(27,21(28)14-17)19(15-25)16-5-4-6-18(13-16)29(30)31/h4-10,13,19,21,24H,11-12,14-15H2,1-3H3/t19-,21+,24-,25-,26+,27-/m0/s1
InChIKeyVWQZGDTVUHHSDR-KENNDZPLSA-N
MW460.53 g/mol
LogP3.99
Rot. Bonds4

About (1S,2S,6R,14R,15R,18S)-11,15-dimethoxy-5-methyl-18-(3-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene

(1S,2S,6R,14R,15R,18S)-11,15-dimethoxy-5-methyl-18-(3-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 46227768) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is (1S,2S,6R,14R,15R,18S)-11,15-dimethoxy-5-methyl-18-(3-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(1S,2S,6R,14R,15R,18S)-11,15-dimethoxy-5-methyl-18-(3-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene
PubChem CID46227768
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name(1S,2S,6R,14R,15R,18S)-11,15-dimethoxy-5-methyl-18-(3-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@]34CCN(C)[C@H](C2)[C@]42C=C[C@]1(OC)C[C@H]2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H28N2O5/c1-28-12-11-27-22-17-7-8-20(32-2)23(22)34-24(27)25(33-3)9-10-26(27,21(28)14-17)19(15-25)16-5-4-6-18(13-16)29(30)31/h4-10,13,19,21,24H,11-12,14-15H2,1-3H3/t19-,21+,24-,25-,26+,27-/m0/s1
InChIKeyVWQZGDTVUHHSDR-KENNDZPLSA-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 (1S,2S,6R,14R,15R,18S)-11,15-dimethoxy-5-methyl-18-(3-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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(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
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(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
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(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,14R,15R,18S)-11,15-dimethoxy-5-methyl-18-(3-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 (1S,2S,6R,14R,15R,18S)-11,15-dimethoxy-5-methyl-18-(3-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene (CID 46227768) is (1S,2S,6R,14R,15R,18S)-11,15-dimethoxy-5-methyl-18-(3-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 (1S,2S,6R,14R,15R,18S)-11,15-dimethoxy-5-methyl-18-(3-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 (1S,2S,6R,14R,15R,18S)-11,15-dimethoxy-5-methyl-18-(3-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@]34CCN(C)[C@H](C2)[C@]42C=C[C@]1(OC)C[C@H]2c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (1S,2S,6R,14R,15R,18S)-11,15-dimethoxy-5-methyl-18-(3-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 VWQZGDTVUHHSDR-KENNDZPLSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-28-12-11-27-22-17-7-8-20(32-2)23(22)34-24(27)25(33-3)9-10-26(27,21(28)14-17)19(15-25)16-5-4-6-18(13-16)29(30)31/h4-10,13,19,21,24H,11-12,14-15H2,1-3H3/t19-,21+,24-,25-,26+,27-/m0/s1.
What are the key properties of (1S,2S,6R,14R,15R,18S)-11,15-dimethoxy-5-methyl-18-(3-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene?
(1S,2S,6R,14R,15R,18S)-11,15-dimethoxy-5-methyl-18-(3-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 (1S,2S,6R,14R,15R,18S)-11,15-dimethoxy-5-methyl-18-(3-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 46227768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).