[(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-4-undecyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol

C30H47BrN2O4 — CID 91418227

IUPAC[(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-4-undecyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol
SMILESCCCCCCCCCCCN1Cc2cc(OC)c(Br)c3c2[C@@]2(C[C@H]1CO)[C@H](C)CC(=NOC)C[C@H]2O3
InChIInChI=1S/C30H47BrN2O4/c1-5-6-7-8-9-10-11-12-13-14-33-19-22-16-25(35-3)28(31)29-27(22)30(18-24(33)20-34)21(2)15-23(32-36-4)17-26(30)37-29/h16,21,24,26,34H,5-15,17-20H2,1-4H3/t21-,24+,26-,30+/m1/s1
InChIKeyKYEMBSWKJRWIJG-OLRBHWFLSA-N
MW579.62 g/mol
LogP6.99
Rot. Bonds13

About [(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-4-undecyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol

[(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-4-undecyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol (PubChem CID 91418227) has the molecular formula C30H47BrN2O4 and a molecular weight of 579.62 g/mol. Its IUPAC name is [(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-4-undecyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol.

Molecular Properties

Compound Name[(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-4-undecyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol
PubChem CID91418227
Molecular FormulaC30H47BrN2O4
Molecular Weight579.62 g/mol
Exact Mass578.27
IUPAC Name[(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-4-undecyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol
SMILESCCCCCCCCCCCN1Cc2cc(OC)c(Br)c3c2[C@@]2(C[C@H]1CO)[C@H](C)CC(=NOC)C[C@H]2O3
InChIInChI=1S/C30H47BrN2O4/c1-5-6-7-8-9-10-11-12-13-14-33-19-22-16-25(35-3)28(31)29-27(22)30(18-24(33)20-34)21(2)15-23(32-36-4)17-26(30)37-29/h16,21,24,26,34H,5-15,17-20H2,1-4H3/t21-,24+,26-,30+/m1/s1
InChIKeyKYEMBSWKJRWIJG-OLRBHWFLSA-N
XLogP6.99
TPSA63.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.62
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-4-undecyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol with MolForge

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Related Compounds

[(1R,3S,12R,16R)-9-bromo-4-(cyclopropylmethyl)-8-methoxy-14-methoxyimino-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol
CID 91208690
[(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol
CID 91243462
N'-[(1R,3S,12R,16R)-9-bromo-4-(cyclopropylmethyl)-3-(hydroxymethyl)-8-methoxy-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),13-tetraen-14-yl]-4-methylbenzenesulfonohydrazide
CID 91287711
[(1S,12S,14S)-9-methoxy-4,17-dimethyl-11-oxa-4-azatetracyclo[8.7.1.01,12.06,18]octadeca-6(18),7,9-trien-14-yl] butanoate
CID 130438464
bis([(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] octadecanoate);zinc
CID 161383615
ethyl (1R,12S)-9-methoxy-14-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-triene-4-carboxylate
CID 23252482
(6R,7R)-6-butyl-6-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride
CID 52942996
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hexanoic acid
CID 174859174
[(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] acetate
CID 70948487
[(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 4-chlorobenzoate
CID 130439235
[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-pentanoyloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pentanoate
CID 139441563
1-(5-bromo-6-methoxy-1,3-dihydroisoindol-2-yl)hexan-1-one
CID 171058611

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-4-undecyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol?
The IUPAC name of [(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-4-undecyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol (CID 91418227) is [(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-4-undecyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol.
What is the SMILES notation for [(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-4-undecyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol?
The canonical SMILES for [(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-4-undecyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol is CCCCCCCCCCCN1Cc2cc(OC)c(Br)c3c2[C@@]2(C[C@H]1CO)[C@H](C)CC(=NOC)C[C@H]2O3.
What is the InChIKey of [(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-4-undecyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol?
The InChIKey is KYEMBSWKJRWIJG-OLRBHWFLSA-N. The full InChI is InChI=1S/C30H47BrN2O4/c1-5-6-7-8-9-10-11-12-13-14-33-19-22-16-25(35-3)28(31)29-27(22)30(18-24(33)20-34)21(2)15-23(32-36-4)17-26(30)37-29/h16,21,24,26,34H,5-15,17-20H2,1-4H3/t21-,24+,26-,30+/m1/s1.
What are the key properties of [(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-4-undecyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol?
[(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-4-undecyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol has a molecular weight of 579.62 g/mol, XLogP of 6.99, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-4-undecyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol is sourced from PubChem (CID 91418227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).