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

C21H24BrNO7 — CID 15967799

IUPACmethyl (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
SMILESCOC(=O)[C@]1(O)C[C@@]2(OC(C)=O)[C@@H]3Cc4c(Br)cc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C21H24BrNO7/c1-10(24)30-21-9-20(26,18(25)28-4)17-19(21)5-6-23(2)14(21)7-11-12(22)8-13(27-3)16(29-17)15(11)19/h8,14,17,26H,5-7,9H2,1-4H3/t14-,17+,19-,20-,21+/m0/s1
InChIKeyUDTMZDVQYMFVLN-XPVMQVPNSA-N
MW482.33 g/mol
LogP1.33
Rot. Bonds3

About 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

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 (PubChem CID 15967799) has the molecular formula C21H24BrNO7 and a molecular weight of 482.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID15967799
Molecular FormulaC21H24BrNO7
Molecular Weight482.33 g/mol
Exact Mass481.07
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]1(O)C[C@@]2(OC(C)=O)[C@@H]3Cc4c(Br)cc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C21H24BrNO7/c1-10(24)30-21-9-20(26,18(25)28-4)17-19(21)5-6-23(2)14(21)7-11-12(22)8-13(27-3)16(29-17)15(11)19/h8,14,17,26H,5-7,9H2,1-4H3/t14-,17+,19-,20-,21+/m0/s1
InChIKeyUDTMZDVQYMFVLN-XPVMQVPNSA-N
XLogP1.33
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

CID 15978765
CID 15978765
(4R,4aS,6S,7aR,12bS)-6,11-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 10027810
(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
CID 59105823
(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
(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
(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
(4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 90352740
11-bromo-7,9-dimethoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ol
CID 59787504
CID 59939569
CID 59939569
(1S,5S,13R,14R,16R,18S)-18-hydroxy-10-methoxy-4-methyl-12,15-dioxa-4-azahexacyclo[9.7.1.01,13.05,18.07,19.014,16]nonadeca-7(19),8,10-triene-14-carboxamide
CID 15975689
1-[(1R,2S,6R,14R,15S,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 13324122
1-[(1S,2S,6R,14S,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 98475102

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(O)C[C@@]2(OC(C)=O)[C@@H]3Cc4c(Br)cc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5.
What is the InChIKey of 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?
The InChIKey is UDTMZDVQYMFVLN-XPVMQVPNSA-N. The full InChI is InChI=1S/C21H24BrNO7/c1-10(24)30-21-9-20(26,18(25)28-4)17-19(21)5-6-23(2)14(21)7-11-12(22)8-13(27-3)16(29-17)15(11)19/h8,14,17,26H,5-7,9H2,1-4H3/t14-,17+,19-,20-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 482.33 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15967799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).