(1S,2S,9R,17S)-6-amino-14-bromo-12-methoxy-18-methyl-10-oxa-5-thia-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),6,11(21),12,14-pentaen-2-ol

C19H20BrN3O3S — CID 15967924

IUPAC(1S,2S,9R,17S)-6-amino-14-bromo-12-methoxy-18-methyl-10-oxa-5-thia-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),6,11(21),12,14-pentaen-2-ol
SMILESCOc1cc(Br)c2c3c1O[C@H]1c4nc(N)sc4C[C@@]4(O)[C@H](C2)N(C)CC[C@]314
InChIInChI=1S/C19H20BrN3O3S/c1-23-4-3-18-13-8-5-12(23)19(18,24)7-11-14(22-17(21)27-11)16(18)26-15(13)10(25-2)6-9(8)20/h6,12,16,24H,3-5,7H2,1-2H3,(H2,21,22)/t12-,16-,18-,19+/m0/s1
InChIKeyBQUGPIIRDXOKRM-BUNMNHNBSA-N
MW450.36 g/mol
LogP2.42
Rot. Bonds1

About (1S,2S,9R,17S)-6-amino-14-bromo-12-methoxy-18-methyl-10-oxa-5-thia-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),6,11(21),12,14-pentaen-2-ol

(1S,2S,9R,17S)-6-amino-14-bromo-12-methoxy-18-methyl-10-oxa-5-thia-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),6,11(21),12,14-pentaen-2-ol (PubChem CID 15967924) has the molecular formula C19H20BrN3O3S and a molecular weight of 450.36 g/mol. Its IUPAC name is (1S,2S,9R,17S)-6-amino-14-bromo-12-methoxy-18-methyl-10-oxa-5-thia-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),6,11(21),12,14-pentaen-2-ol.

Molecular Properties

Compound Name(1S,2S,9R,17S)-6-amino-14-bromo-12-methoxy-18-methyl-10-oxa-5-thia-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),6,11(21),12,14-pentaen-2-ol
PubChem CID15967924
Molecular FormulaC19H20BrN3O3S
Molecular Weight450.36 g/mol
Exact Mass449.04
IUPAC Name(1S,2S,9R,17S)-6-amino-14-bromo-12-methoxy-18-methyl-10-oxa-5-thia-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),6,11(21),12,14-pentaen-2-ol
SMILESCOc1cc(Br)c2c3c1O[C@H]1c4nc(N)sc4C[C@@]4(O)[C@H](C2)N(C)CC[C@]314
InChIInChI=1S/C19H20BrN3O3S/c1-23-4-3-18-13-8-5-12(23)19(18,24)7-11-14(22-17(21)27-11)16(18)26-15(13)10(25-2)6-9(8)20/h6,12,16,24H,3-5,7H2,1-2H3,(H2,21,22)/t12-,16-,18-,19+/m0/s1
InChIKeyBQUGPIIRDXOKRM-BUNMNHNBSA-N
XLogP2.42
TPSA80.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,2S,9R,17S)-6-amino-14-bromo-12-methoxy-18-methyl-10-oxa-5-thia-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),6,11(21),12,14-pentaen-2-ol with MolForge

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Related Compounds

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(4R,4aS,7S,7aR,12bS)-11-bromo-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
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(4R,4aS,7aR,12bS)-4a,11-dihydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 169441306
(1S,2S,9R,17R)-6-amino-18-(cyclopropylmethyl)-12,14-dimethoxy-10-oxa-7-thia-5,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-2-ol
CID 10623031
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-11-phenyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 159919775
methyl (1S,2S,4S,5R,13S)-2-acetyloxy-10-bromo-4-hydroxy-8-methoxy-14-methyl-6-oxa-14-azapentacyclo[9.5.1.01,5.02,13.07,17]heptadeca-7(17),8,10-triene-4-carboxylate
CID 15967799
(4R,4aS,7aR,12bS)-10,11-dibromo-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 11465620
(12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59885223
(4R)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 147139420
(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
CID 68767429
(1S,2S,8S,9S,13R,21R,25R,33S)-12,34-dimethyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.06,22.08,13.09,21.031,37.019,38]octatriaconta-4,6(22),15(38),16,18,23,27,29,31(37)-nonaene-2,8,18,28-tetrol
CID 15967563
(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;methanol
CID 160623586

Frequently Asked Questions

What is the IUPAC name of (1S,2S,9R,17S)-6-amino-14-bromo-12-methoxy-18-methyl-10-oxa-5-thia-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),6,11(21),12,14-pentaen-2-ol?
The IUPAC name of (1S,2S,9R,17S)-6-amino-14-bromo-12-methoxy-18-methyl-10-oxa-5-thia-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),6,11(21),12,14-pentaen-2-ol (CID 15967924) is (1S,2S,9R,17S)-6-amino-14-bromo-12-methoxy-18-methyl-10-oxa-5-thia-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),6,11(21),12,14-pentaen-2-ol.
What is the SMILES notation for (1S,2S,9R,17S)-6-amino-14-bromo-12-methoxy-18-methyl-10-oxa-5-thia-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),6,11(21),12,14-pentaen-2-ol?
The canonical SMILES for (1S,2S,9R,17S)-6-amino-14-bromo-12-methoxy-18-methyl-10-oxa-5-thia-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),6,11(21),12,14-pentaen-2-ol is COc1cc(Br)c2c3c1O[C@H]1c4nc(N)sc4C[C@@]4(O)[C@H](C2)N(C)CC[C@]314.
What is the InChIKey of (1S,2S,9R,17S)-6-amino-14-bromo-12-methoxy-18-methyl-10-oxa-5-thia-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),6,11(21),12,14-pentaen-2-ol?
The InChIKey is BQUGPIIRDXOKRM-BUNMNHNBSA-N. The full InChI is InChI=1S/C19H20BrN3O3S/c1-23-4-3-18-13-8-5-12(23)19(18,24)7-11-14(22-17(21)27-11)16(18)26-15(13)10(25-2)6-9(8)20/h6,12,16,24H,3-5,7H2,1-2H3,(H2,21,22)/t12-,16-,18-,19+/m0/s1.
What are the key properties of (1S,2S,9R,17S)-6-amino-14-bromo-12-methoxy-18-methyl-10-oxa-5-thia-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),6,11(21),12,14-pentaen-2-ol?
(1S,2S,9R,17S)-6-amino-14-bromo-12-methoxy-18-methyl-10-oxa-5-thia-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),6,11(21),12,14-pentaen-2-ol has a molecular weight of 450.36 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,9R,17S)-6-amino-14-bromo-12-methoxy-18-methyl-10-oxa-5-thia-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),6,11(21),12,14-pentaen-2-ol is sourced from PubChem (CID 15967924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).