8-bromo-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-3,10,19,21,22,26-hexol

C29H32BrNO8 — CID 24771022

IUPAC8-bromo-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-3,10,19,21,22,26-hexol
SMILESCCCC1=C(Br)c2c(O)c3c(c(O)c2CN1C)-c1c(O)c2c(c(OC)c1CC3)OC1=C(C2)C(O)C(O)CC1O
InChIInChI=1S/C29H32BrNO8/c1-4-5-16-22(30)21-15(10-31(16)2)26(37)19-11(24(21)35)6-7-12-20(19)25(36)14-8-13-23(34)17(32)9-18(33)27(13)39-29(14)28(12)38-3/h17-18,23,32-37H,4-10H2,1-3H3
InChIKeyMQYXYOCBWBZATG-UHFFFAOYSA-N
MW602.48 g/mol
LogP3.56
Rot. Bonds3

About 8-bromo-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-3,10,19,21,22,26-hexol

8-bromo-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-3,10,19,21,22,26-hexol (PubChem CID 24771022) has the molecular formula C29H32BrNO8 and a molecular weight of 602.48 g/mol. Its IUPAC name is 8-bromo-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-3,10,19,21,22,26-hexol.

Molecular Properties

Compound Name8-bromo-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-3,10,19,21,22,26-hexol
PubChem CID24771022
Molecular FormulaC29H32BrNO8
Molecular Weight602.48 g/mol
Exact Mass601.13
IUPAC Name8-bromo-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-3,10,19,21,22,26-hexol
SMILESCCCC1=C(Br)c2c(O)c3c(c(O)c2CN1C)-c1c(O)c2c(c(OC)c1CC3)OC1=C(C2)C(O)C(O)CC1O
InChIInChI=1S/C29H32BrNO8/c1-4-5-16-22(30)21-15(10-31(16)2)26(37)19-11(24(21)35)6-7-12-20(19)25(36)14-8-13-23(34)17(32)9-18(33)27(13)39-29(14)28(12)38-3/h17-18,23,32-37H,4-10H2,1-3H3
InChIKeyMQYXYOCBWBZATG-UHFFFAOYSA-N
XLogP3.56
TPSA143.08 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.48
LogP ≤ 53.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 8-bromo-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-3,10,19,21,22,26-hexol with MolForge

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Related Compounds

(19R,21R,22S)-8-chloro-3,19,21,22-tetrahydroxy-10,15,26-trimethoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione
CID 132526183
methyl (3aR,6S,7aS)-5-[(9-butyl-8-chloro-1,12-dihydroxy-4,7-dimethoxy-10-methyl-11-oxo-5,6-dihydronaphtho[2,1-g]isoquinolin-3-yl)oxy]-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 134849265
6-hydroxy-4-methoxy-7-prop-2-enyl-2-propyl-3H-isoindol-1-one
CID 170377984
6-hydroxy-8-methoxy-7-propyl-3,4-dihydrochromen-2-one
CID 156745726
3-bromo-6-hydroxy-2-methoxy-N-[(1-propylpyrrolidin-2-yl)methyl]benzamide;hydrochloride
CID 21282684
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 11118869
(2S,3R,11bS)-2,3-diethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol
CID 14138225
7-bromo-8-methoxy-5-methyl-3-propyl-1,2,4,5-tetrahydro-3-benzazepine
CID 10335666
(5S)-7-bromo-8-methoxy-5-methyl-3-propyl-1,2,4,5-tetrahydro-3-benzazepine
CID 66905761
N-(4-bromophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 71963780
chloro (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 142963071

Frequently Asked Questions

What is the IUPAC name of 8-bromo-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-3,10,19,21,22,26-hexol?
The IUPAC name of 8-bromo-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-3,10,19,21,22,26-hexol (CID 24771022) is 8-bromo-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-3,10,19,21,22,26-hexol.
What is the SMILES notation for 8-bromo-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-3,10,19,21,22,26-hexol?
The canonical SMILES for 8-bromo-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-3,10,19,21,22,26-hexol is CCCC1=C(Br)c2c(O)c3c(c(O)c2CN1C)-c1c(O)c2c(c(OC)c1CC3)OC1=C(C2)C(O)C(O)CC1O.
What is the InChIKey of 8-bromo-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-3,10,19,21,22,26-hexol?
The InChIKey is MQYXYOCBWBZATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrNO8/c1-4-5-16-22(30)21-15(10-31(16)2)26(37)19-11(24(21)35)6-7-12-20(19)25(36)14-8-13-23(34)17(32)9-18(33)27(13)39-29(14)28(12)38-3/h17-18,23,32-37H,4-10H2,1-3H3.
What are the key properties of 8-bromo-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-3,10,19,21,22,26-hexol?
8-bromo-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-3,10,19,21,22,26-hexol has a molecular weight of 602.48 g/mol, XLogP of 3.56, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-3,10,19,21,22,26-hexol is sourced from PubChem (CID 24771022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).