(1R,2S,6R,14R,15R,16S)-N-(6-aminohexyl)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide;dihydrochloride

C27H39Cl2N3O4 — CID 127042865

IUPAC(1R,2S,6R,14R,15R,16S)-N-(6-aminohexyl)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide;dihydrochloride
SMILESCO[C@]12C=C[C@@]3(C[C@@H]1C(=O)NCCCCCCN)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5.Cl.Cl
InChIInChI=1S/C27H37N3O4.2ClH/c1-30-14-11-26-21-17-7-8-19(31)22(21)34-24(26)27(33-2)10-9-25(26,20(30)15-17)16-18(27)23(32)29-13-6-4-3-5-12-28;;/h7-10,18,20,24,31H,3-6,11-16,28H2,1-2H3,(H,29,32);2*1H/t18-,20-,24-,25-,26+,27-;;/m1../s1
InChIKeyAGHYRDXIWABZOH-CGBQWWFNSA-N
MW540.53 g/mol
LogP3.09
Rot. Bonds8

About (1R,2S,6R,14R,15R,16S)-N-(6-aminohexyl)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide;dihydrochloride

(1R,2S,6R,14R,15R,16S)-N-(6-aminohexyl)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide;dihydrochloride (PubChem CID 127042865) has the molecular formula C27H39Cl2N3O4 and a molecular weight of 540.53 g/mol. Its IUPAC name is (1R,2S,6R,14R,15R,16S)-N-(6-aminohexyl)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(1R,2S,6R,14R,15R,16S)-N-(6-aminohexyl)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide;dihydrochloride
PubChem CID127042865
Molecular FormulaC27H39Cl2N3O4
Molecular Weight540.53 g/mol
Exact Mass539.23
IUPAC Name(1R,2S,6R,14R,15R,16S)-N-(6-aminohexyl)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide;dihydrochloride
SMILESCO[C@]12C=C[C@@]3(C[C@@H]1C(=O)NCCCCCCN)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5.Cl.Cl
InChIInChI=1S/C27H37N3O4.2ClH/c1-30-14-11-26-21-17-7-8-19(31)22(21)34-24(26)27(33-2)10-9-25(26,20(30)15-17)16-18(27)23(32)29-13-6-4-3-5-12-28;;/h7-10,18,20,24,31H,3-6,11-16,28H2,1-2H3,(H,29,32);2*1H/t18-,20-,24-,25-,26+,27-;;/m1../s1
InChIKeyAGHYRDXIWABZOH-CGBQWWFNSA-N
XLogP3.09
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,14R,15R,16S)-N-(6-aminohexyl)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide;dihydrochloride with MolForge

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Related Compounds

ethyl 2-[[(1S,2S,6R,14S,15R,16S)-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-tetraene-16-carbonyl]amino]acetate
CID 98105598
(2S)-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-tetraene-16-carboxylic acid;hydrochloride
CID 166597391
(1R,2S,6R,14R,15R,16S)-N'-acetyl-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-tetraene-16-carbohydrazide
CID 73352911
1-[(1R,2S,6R,14R,15R,16S)-11-(hydroxymethyl)-15-methoxy-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]ethanone
CID 153302331
1-[(2S,6R,14R,15R,16S)-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]ethanone
CID 129023747
1-[(1R,2S,6R,14R,15S,16S)-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]ethanone
CID 13324122
(1R,2S,6R,14S,15R,19R)-15-methoxy-19-[(1S)-1-methoxyethyl]-5-methyl-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 10809997
1-[(1R,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone;1-[(1S,15R,16S)-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]ethanone;methanol;molecular hydrogen;palladium
CID 157134281
1-[(1R,2S,6R,14R,15R)-11-butoxy-15-methoxy-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]ethanone
CID 90266956
1-[(1R,2S,6R,14R,15R,16S)-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]butan-1-one
CID 118067384
(1R,2S,6R,14R,19R)-19-(2-hydroxy-3-methylbutan-2-yl)-15-methoxy-5-methyl-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 118100419
19-(2-hydroxypentan-2-yl)-15-methoxy-5-methyl-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 518962

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,14R,15R,16S)-N-(6-aminohexyl)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide;dihydrochloride?
The IUPAC name of (1R,2S,6R,14R,15R,16S)-N-(6-aminohexyl)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide;dihydrochloride (CID 127042865) is (1R,2S,6R,14R,15R,16S)-N-(6-aminohexyl)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide;dihydrochloride.
What is the SMILES notation for (1R,2S,6R,14R,15R,16S)-N-(6-aminohexyl)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide;dihydrochloride?
The canonical SMILES for (1R,2S,6R,14R,15R,16S)-N-(6-aminohexyl)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide;dihydrochloride is CO[C@]12C=C[C@@]3(C[C@@H]1C(=O)NCCCCCCN)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5.Cl.Cl.
What is the InChIKey of (1R,2S,6R,14R,15R,16S)-N-(6-aminohexyl)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide;dihydrochloride?
The InChIKey is AGHYRDXIWABZOH-CGBQWWFNSA-N. The full InChI is InChI=1S/C27H37N3O4.2ClH/c1-30-14-11-26-21-17-7-8-19(31)22(21)34-24(26)27(33-2)10-9-25(26,20(30)15-17)16-18(27)23(32)29-13-6-4-3-5-12-28;;/h7-10,18,20,24,31H,3-6,11-16,28H2,1-2H3,(H,29,32);2*1H/t18-,20-,24-,25-,26+,27-;;/m1../s1.
What are the key properties of (1R,2S,6R,14R,15R,16S)-N-(6-aminohexyl)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide;dihydrochloride?
(1R,2S,6R,14R,15R,16S)-N-(6-aminohexyl)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide;dihydrochloride has a molecular weight of 540.53 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,14R,15R,16S)-N-(6-aminohexyl)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide;dihydrochloride is sourced from PubChem (CID 127042865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).