(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

C26H29NO5 — CID 11953946

IUPAC(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
SMILESCOc1cc2c(cc1OC)[C@@H]1C[C@@H](OC(=O)/C=C\c3ccc(O)c-2c3)[C@H]2CCCCN2C1
InChIInChI=1S/C26H29NO5/c1-30-24-13-18-17-12-23(21-5-3-4-10-27(21)15-17)32-26(29)9-7-16-6-8-22(28)20(11-16)19(18)14-25(24)31-2/h6-9,11,13-14,17,21,23,28H,3-5,10,12,15H2,1-2H3/b9-7-/t17-,21-,23-/m1/s1
InChIKeyUBSAECZDGDZVCX-CZRXUGQMSA-N
MW435.52 g/mol
LogP4.36
Rot. Bonds2

About (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

(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 (PubChem CID 11953946) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11953946
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Name(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
SMILESCOc1cc2c(cc1OC)[C@@H]1C[C@@H](OC(=O)/C=C\c3ccc(O)c-2c3)[C@H]2CCCCN2C1
InChIInChI=1S/C26H29NO5/c1-30-24-13-18-17-12-23(21-5-3-4-10-27(21)15-17)32-26(29)9-7-16-6-8-22(28)20(11-16)19(18)14-25(24)31-2/h6-9,11,13-14,17,21,23,28H,3-5,10,12,15H2,1-2H3/b9-7-/t17-,21-,23-/m1/s1
InChIKeyUBSAECZDGDZVCX-CZRXUGQMSA-N
XLogP4.36
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 ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
2-(2-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 10308007
(8bS,14aS)-2,3,6,7-tetramethoxy-9,11,12,13,14,14a-hexahydro-8bH-phenanthro[9,10-b]quinolizine
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[3-methoxy-4-(2-pyrrolidin-1-ylcyclohexyl)oxyphenyl]methanediol
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(3R)-N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 129490702
6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
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(7-methoxy-1-benzofuran-2-yl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95616208
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(cc1OC)[C@@H]1C[C@@H](OC(=O)/C=C\c3ccc(O)c-2c3)[C@H]2CCCCN2C1.
What is the InChIKey of (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?
The InChIKey is UBSAECZDGDZVCX-CZRXUGQMSA-N. The full InChI is InChI=1S/C26H29NO5/c1-30-24-13-18-17-12-23(21-5-3-4-10-27(21)15-17)32-26(29)9-7-16-6-8-22(28)20(11-16)19(18)14-25(24)31-2/h6-9,11,13-14,17,21,23,28H,3-5,10,12,15H2,1-2H3/b9-7-/t17-,21-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 435.52 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11953946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).