CID 174005483

C27H25BNO7 — CID 174005483

IUPAC—
SMILESC[B]c1ccc([C@@]23Oc4cc(OC)nc(OC)c4[C@]2(O)C(=O)[C@H](C(=O)OC)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C27H25BNO7/c1-28-17-12-10-16(11-13-17)27-21(15-8-6-5-7-9-15)20(25(31)35-4)23(30)26(27,32)22-18(36-27)14-19(33-2)29-24(22)34-3/h5-14,20-21,32H,1-4H3/t20-,21-,26+,27+/m1/s1
InChIKeyAMHANIYCVQTBEV-UXUXNBJMSA-N
MW486.31 g/mol
LogP2.11
Rot. Bonds6

About CID 174005483

CID 174005483 (PubChem CID 174005483) has the molecular formula C27H25BNO7 and a molecular weight of 486.31 g/mol.

Molecular Properties

Compound NameCID 174005483
PubChem CID174005483
Molecular FormulaC27H25BNO7
Molecular Weight486.31 g/mol
Exact Mass486.17
IUPAC Name—
SMILESC[B]c1ccc([C@@]23Oc4cc(OC)nc(OC)c4[C@]2(O)C(=O)[C@H](C(=O)OC)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C27H25BNO7/c1-28-17-12-10-16(11-13-17)27-21(15-8-6-5-7-9-15)20(25(31)35-4)23(30)26(27,32)22-18(36-27)14-19(33-2)29-24(22)34-3/h5-14,20-21,32H,1-4H3/t20-,21-,26+,27+/m1/s1
InChIKeyAMHANIYCVQTBEV-UXUXNBJMSA-N
XLogP2.11
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one
CID 175924689
methyl (1R,10S,11S)-9-(4-bromophenyl)-1,12,12-trihydroxy-3,5-dimethoxy-10-phenyl-8-oxa-4-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate
CID 140787864
(2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-N,10,12-trimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
CID 176713582
(3aR,8bR)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide
CID 14238110
4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-10,12-dimethoxy-4-[(methoxyamino)methyl]-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 163272662
methyl (1R,10S,11S)-5-chloro-1,12,12-trihydroxy-3-methoxy-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-4-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate
CID 140787843
(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-10,12-dimethoxy-6-(4-nitrophenyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
CID 163272659
methyl (2R,3S,3aR,8bR)-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-8b-(prop-2-enylamino)-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate
CID 155400176
(2S,3S,3aR,8bR)-N-(4,4-dimethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide
CID 177479658
4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 129138801
methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(4-methoxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
CID 58193076
methyl (2R,3S,3aR,8bR)-8b-(benzylamino)-6,8-dimethyl-3a-(4-methylphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate
CID 158341048

Frequently Asked Questions

What is the IUPAC name of CID 174005483?
The IUPAC name of CID 174005483 (CID 174005483) is not available.
What is the SMILES notation for CID 174005483?
The canonical SMILES for CID 174005483 is C[B]c1ccc([C@@]23Oc4cc(OC)nc(OC)c4[C@]2(O)C(=O)[C@H](C(=O)OC)[C@H]3c2ccccc2)cc1.
What is the InChIKey of CID 174005483?
The InChIKey is AMHANIYCVQTBEV-UXUXNBJMSA-N. The full InChI is InChI=1S/C27H25BNO7/c1-28-17-12-10-16(11-13-17)27-21(15-8-6-5-7-9-15)20(25(31)35-4)23(30)26(27,32)22-18(36-27)14-19(33-2)29-24(22)34-3/h5-14,20-21,32H,1-4H3/t20-,21-,26+,27+/m1/s1.
What are the key properties of CID 174005483?
CID 174005483 has a molecular weight of 486.31 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174005483 is sourced from PubChem (CID 174005483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).