[(1R,2S,10R,19R)-6-bromo-12,14-dimethoxy-23,25-dioxa-9,17-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,26]octacosa-3(8),4,6,11(16),12,14,20,22(26),27-nonaen-19-yl]methanol

C27H25BrN2O5 — CID 102198659

IUPAC[(1R,2S,10R,19R)-6-bromo-12,14-dimethoxy-23,25-dioxa-9,17-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,26]octacosa-3(8),4,6,11(16),12,14,20,22(26),27-nonaen-19-yl]methanol
SMILESCOc1cc(OC)c2c(c1)N1C[C@H](CO)c3cc4c(cc3[C@H]1[C@H]1c3ccc(Br)cc3N[C@@H]21)OCO4
InChIInChI=1S/C27H25BrN2O5/c1-32-15-6-20-25(23(7-15)33-2)26-24(16-4-3-14(28)5-19(16)29-26)27-18-9-22-21(34-12-35-22)8-17(18)13(11-31)10-30(20)27/h3-9,13,24,26-27,29,31H,10-12H2,1-2H3/t13-,24+,26-,27+/m1/s1
InChIKeyCDAKJIHLIMTTMQ-DVCQTMPDSA-N
MW537.41 g/mol
LogP5.10
Rot. Bonds3

About [(1R,2S,10R,19R)-6-bromo-12,14-dimethoxy-23,25-dioxa-9,17-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,26]octacosa-3(8),4,6,11(16),12,14,20,22(26),27-nonaen-19-yl]methanol

[(1R,2S,10R,19R)-6-bromo-12,14-dimethoxy-23,25-dioxa-9,17-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,26]octacosa-3(8),4,6,11(16),12,14,20,22(26),27-nonaen-19-yl]methanol (PubChem CID 102198659) has the molecular formula C27H25BrN2O5 and a molecular weight of 537.41 g/mol. Its IUPAC name is [(1R,2S,10R,19R)-6-bromo-12,14-dimethoxy-23,25-dioxa-9,17-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,26]octacosa-3(8),4,6,11(16),12,14,20,22(26),27-nonaen-19-yl]methanol.

Molecular Properties

Compound Name[(1R,2S,10R,19R)-6-bromo-12,14-dimethoxy-23,25-dioxa-9,17-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,26]octacosa-3(8),4,6,11(16),12,14,20,22(26),27-nonaen-19-yl]methanol
PubChem CID102198659
Molecular FormulaC27H25BrN2O5
Molecular Weight537.41 g/mol
Exact Mass536.09
IUPAC Name[(1R,2S,10R,19R)-6-bromo-12,14-dimethoxy-23,25-dioxa-9,17-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,26]octacosa-3(8),4,6,11(16),12,14,20,22(26),27-nonaen-19-yl]methanol
SMILESCOc1cc(OC)c2c(c1)N1C[C@H](CO)c3cc4c(cc3[C@H]1[C@H]1c3ccc(Br)cc3N[C@@H]21)OCO4
InChIInChI=1S/C27H25BrN2O5/c1-32-15-6-20-25(23(7-15)33-2)26-24(16-4-3-14(28)5-19(16)29-26)27-18-9-22-21(34-12-35-22)8-17(18)13(11-31)10-30(20)27/h3-9,13,24,26-27,29,31H,10-12H2,1-2H3/t13-,24+,26-,27+/m1/s1
InChIKeyCDAKJIHLIMTTMQ-DVCQTMPDSA-N
XLogP5.10
TPSA72.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.41
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1R,2S,10R,19R)-6-bromo-12,14-dimethoxy-23,25-dioxa-9,17-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,26]octacosa-3(8),4,6,11(16),12,14,20,22(26),27-nonaen-19-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,10R,19R)-6-bromo-12,14-dimethoxy-23,25-dioxa-9,17-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,26]octacosa-3(8),4,6,11(16),12,14,20,22(26),27-nonaen-19-yl]methanol?
The IUPAC name of [(1R,2S,10R,19R)-6-bromo-12,14-dimethoxy-23,25-dioxa-9,17-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,26]octacosa-3(8),4,6,11(16),12,14,20,22(26),27-nonaen-19-yl]methanol (CID 102198659) is [(1R,2S,10R,19R)-6-bromo-12,14-dimethoxy-23,25-dioxa-9,17-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,26]octacosa-3(8),4,6,11(16),12,14,20,22(26),27-nonaen-19-yl]methanol.
What is the SMILES notation for [(1R,2S,10R,19R)-6-bromo-12,14-dimethoxy-23,25-dioxa-9,17-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,26]octacosa-3(8),4,6,11(16),12,14,20,22(26),27-nonaen-19-yl]methanol?
The canonical SMILES for [(1R,2S,10R,19R)-6-bromo-12,14-dimethoxy-23,25-dioxa-9,17-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,26]octacosa-3(8),4,6,11(16),12,14,20,22(26),27-nonaen-19-yl]methanol is COc1cc(OC)c2c(c1)N1C[C@H](CO)c3cc4c(cc3[C@H]1[C@H]1c3ccc(Br)cc3N[C@@H]21)OCO4.
What is the InChIKey of [(1R,2S,10R,19R)-6-bromo-12,14-dimethoxy-23,25-dioxa-9,17-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,26]octacosa-3(8),4,6,11(16),12,14,20,22(26),27-nonaen-19-yl]methanol?
The InChIKey is CDAKJIHLIMTTMQ-DVCQTMPDSA-N. The full InChI is InChI=1S/C27H25BrN2O5/c1-32-15-6-20-25(23(7-15)33-2)26-24(16-4-3-14(28)5-19(16)29-26)27-18-9-22-21(34-12-35-22)8-17(18)13(11-31)10-30(20)27/h3-9,13,24,26-27,29,31H,10-12H2,1-2H3/t13-,24+,26-,27+/m1/s1.
What are the key properties of [(1R,2S,10R,19R)-6-bromo-12,14-dimethoxy-23,25-dioxa-9,17-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,26]octacosa-3(8),4,6,11(16),12,14,20,22(26),27-nonaen-19-yl]methanol?
[(1R,2S,10R,19R)-6-bromo-12,14-dimethoxy-23,25-dioxa-9,17-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,26]octacosa-3(8),4,6,11(16),12,14,20,22(26),27-nonaen-19-yl]methanol has a molecular weight of 537.41 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,10R,19R)-6-bromo-12,14-dimethoxy-23,25-dioxa-9,17-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,26]octacosa-3(8),4,6,11(16),12,14,20,22(26),27-nonaen-19-yl]methanol is sourced from PubChem (CID 102198659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).