[(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

C23H31BrN2O4 — CID 91208690

IUPAC[(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
SMILESCON=C1C[C@@H](C)[C@]23C[C@@H](CO)N(CC4CC4)Cc4cc(OC)c(Br)c(c42)O[C@@H]3C1
InChIInChI=1S/C23H31BrN2O4/c1-13-6-16(25-29-3)8-19-23(13)9-17(12-27)26(10-14-4-5-14)11-15-7-18(28-2)21(24)22(30-19)20(15)23/h7,13-14,17,19,27H,4-6,8-12H2,1-3H3/t13-,17+,19-,23+/m1/s1
InChIKeyYHMJOOYCVJVRBC-CQAMCEAHSA-N
MW479.42 g/mol
LogP3.87
Rot. Bonds5

About [(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

[(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 (PubChem CID 91208690) has the molecular formula C23H31BrN2O4 and a molecular weight of 479.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91208690
Molecular FormulaC23H31BrN2O4
Molecular Weight479.42 g/mol
Exact Mass478.15
IUPAC Name[(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
SMILESCON=C1C[C@@H](C)[C@]23C[C@@H](CO)N(CC4CC4)Cc4cc(OC)c(Br)c(c42)O[C@@H]3C1
InChIInChI=1S/C23H31BrN2O4/c1-13-6-16(25-29-3)8-19-23(13)9-17(12-27)26(10-14-4-5-14)11-15-7-18(28-2)21(24)22(30-19)20(15)23/h7,13-14,17,19,27H,4-6,8-12H2,1-3H3/t13-,17+,19-,23+/m1/s1
InChIKeyYHMJOOYCVJVRBC-CQAMCEAHSA-N
XLogP3.87
TPSA63.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
(4aR,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 146648848
[(1S,3S,12R,14E,16R)-9-bromo-8-(cyclopropylmethoxy)-16-[(4-methoxyphenyl)methylsulfanyl]-14-phenylmethoxyimino-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol
CID 101121301
(4S,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 70809140
(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10382698
5-(cyclopropylmethyl)-16-(hydroxymethyl)-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-ol
CID 123381922
[(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methanol
CID 130253267
(12S,14R)-4-(cyclopropylmethyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71220867
(4R,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-6,6-dimethyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 137467268
(4R,4aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-5,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57188379

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CON=C1C[C@@H](C)[C@]23C[C@@H](CO)N(CC4CC4)Cc4cc(OC)c(Br)c(c42)O[C@@H]3C1.
What is the InChIKey of [(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?
The InChIKey is YHMJOOYCVJVRBC-CQAMCEAHSA-N. The full InChI is InChI=1S/C23H31BrN2O4/c1-13-6-16(25-29-3)8-19-23(13)9-17(12-27)26(10-14-4-5-14)11-15-7-18(28-2)21(24)22(30-19)20(15)23/h7,13-14,17,19,27H,4-6,8-12H2,1-3H3/t13-,17+,19-,23+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 479.42 g/mol, XLogP of 3.87, 5 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-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 is sourced from PubChem (CID 91208690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).