(1S,17S,19S)-9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one

C26H29NO5 — CID 3034093

IUPAC(1S,17S,19S)-9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one
SMILESCOc1ccc2c(c1OC)-c1cc(ccc1O)C=CC(=O)O[C@H]1C[C@@H]3CCCCN3[C@H]2C1
InChIInChI=1S/C26H29NO5/c1-30-23-10-8-19-21-15-18(14-17-5-3-4-12-27(17)21)32-24(29)11-7-16-6-9-22(28)20(13-16)25(19)26(23)31-2/h6-11,13,17-18,21,28H,3-5,12,14-15H2,1-2H3/t17-,18-,21-/m0/s1
InChIKeyXIBIBQUUXNVTKE-WFXMLNOXSA-N
MW435.52 g/mol
LogP4.70
Rot. Bonds2

About (1S,17S,19S)-9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one

(1S,17S,19S)-9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one (PubChem CID 3034093) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is (1S,17S,19S)-9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one.

Molecular Properties

Compound Name(1S,17S,19S)-9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one
PubChem CID3034093
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Name(1S,17S,19S)-9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one
SMILESCOc1ccc2c(c1OC)-c1cc(ccc1O)C=CC(=O)O[C@H]1C[C@@H]3CCCCN3[C@H]2C1
InChIInChI=1S/C26H29NO5/c1-30-23-10-8-19-21-15-18(14-17-5-3-4-12-27(17)21)32-24(29)11-7-16-6-9-22(28)20(13-16)25(19)26(23)31-2/h6-11,13,17-18,21,28H,3-5,12,14-15H2,1-2H3/t17-,18-,21-/m0/s1
InChIKeyXIBIBQUUXNVTKE-WFXMLNOXSA-N
XLogP4.70
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,17S,19S)-9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one with MolForge

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Related Compounds

(17S)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one
CID 5316415
ethanesulfonic acid;(1S,17S,19S)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one
CID 88840847
(9S,15S,17S)-6-hydroxy-5-methoxy-2,18-dioxa-10-azapentacyclo[20.2.2.19,17.03,8.010,15]heptacosa-1(24),3,5,7,22,25-hexaen-19-one
CID 163048824
(1S,13Z,17R,18R)-9-hydroxy-4,5-dimethoxy-16-oxa-23-azapentacyclo[15.7.1.18,12.02,7.018,23]hexacosa-2,4,6,8,10,12(26),13-heptaen-15-one
CID 11953946
4-(3-hydroxy-4-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
CID 22709018
N'-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]cyclohexanecarbohydrazide
CID 40588533
3-(cyclohexylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 4763394
[(2S,4S,9aS)-4-(3-hydroxy-4-methoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 102209320
[(2S,4S,9aS)-4-(3-hydroxy-4-methoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162897300
3-hydroxy-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3478799
(4aS,12bS,12cR)-4a-hydroxy-9,10-dimethoxy-1,2,3,4,5,6,12b,12c-octahydroisoindolo[1,2-a]isoquinolin-8-one
CID 6611772
4-(dihydroxyamino)-2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)phenolate
CID 163117451

Frequently Asked Questions

What is the IUPAC name of (1S,17S,19S)-9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one?
The IUPAC name of (1S,17S,19S)-9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one (CID 3034093) is (1S,17S,19S)-9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one.
What is the SMILES notation for (1S,17S,19S)-9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one?
The canonical SMILES for (1S,17S,19S)-9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one is COc1ccc2c(c1OC)-c1cc(ccc1O)C=CC(=O)O[C@H]1C[C@@H]3CCCCN3[C@H]2C1.
What is the InChIKey of (1S,17S,19S)-9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one?
The InChIKey is XIBIBQUUXNVTKE-WFXMLNOXSA-N. The full InChI is InChI=1S/C26H29NO5/c1-30-23-10-8-19-21-15-18(14-17-5-3-4-12-27(17)21)32-24(29)11-7-16-6-9-22(28)20(13-16)25(19)26(23)31-2/h6-11,13,17-18,21,28H,3-5,12,14-15H2,1-2H3/t17-,18-,21-/m0/s1.
What are the key properties of (1S,17S,19S)-9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one?
(1S,17S,19S)-9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one has a molecular weight of 435.52 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,17S,19S)-9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one is sourced from PubChem (CID 3034093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).