1-[(1R,2S,5S,6R,7S,15R,19S,21R)-1-hydroxy-11-methoxy-4,23-dioxa-8,18-diazaheptacyclo[16.3.1.12,5.06,21.07,15.09,14.015,19]tricosa-9(14),10,12-trien-8-yl]ethanone

C22H26N2O5 — CID 163008449

IUPAC1-[(1R,2S,5S,6R,7S,15R,19S,21R)-1-hydroxy-11-methoxy-4,23-dioxa-8,18-diazaheptacyclo[16.3.1.12,5.06,21.07,15.09,14.015,19]tricosa-9(14),10,12-trien-8-yl]ethanone
SMILESCOc1ccc2c(c1)N(C(C)=O)[C@H]1[C@@H]3[C@H]4OC[C@H](O4)[C@]4(O)CN5CC[C@]21[C@@H]5C[C@H]34
InChIInChI=1S/C22H26N2O5/c1-11(25)24-15-7-12(27-2)3-4-13(15)21-5-6-23-10-22(26)14(8-16(21)23)18(19(21)24)20-28-9-17(22)29-20/h3-4,7,14,16-20,26H,5-6,8-10H2,1-2H3/t14-,16+,17+,18-,19+,20+,21-,22+/m1/s1
InChIKeyIUGMVWCMVOLSFC-XMWZBBSTSA-N
MW398.46 g/mol
LogP0.88
Rot. Bonds1

About 1-[(1R,2S,5S,6R,7S,15R,19S,21R)-1-hydroxy-11-methoxy-4,23-dioxa-8,18-diazaheptacyclo[16.3.1.12,5.06,21.07,15.09,14.015,19]tricosa-9(14),10,12-trien-8-yl]ethanone

1-[(1R,2S,5S,6R,7S,15R,19S,21R)-1-hydroxy-11-methoxy-4,23-dioxa-8,18-diazaheptacyclo[16.3.1.12,5.06,21.07,15.09,14.015,19]tricosa-9(14),10,12-trien-8-yl]ethanone (PubChem CID 163008449) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[(1R,2S,5S,6R,7S,15R,19S,21R)-1-hydroxy-11-methoxy-4,23-dioxa-8,18-diazaheptacyclo[16.3.1.12,5.06,21.07,15.09,14.015,19]tricosa-9(14),10,12-trien-8-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,5S,6R,7S,15R,19S,21R)-1-hydroxy-11-methoxy-4,23-dioxa-8,18-diazaheptacyclo[16.3.1.12,5.06,21.07,15.09,14.015,19]tricosa-9(14),10,12-trien-8-yl]ethanone
PubChem CID163008449
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name1-[(1R,2S,5S,6R,7S,15R,19S,21R)-1-hydroxy-11-methoxy-4,23-dioxa-8,18-diazaheptacyclo[16.3.1.12,5.06,21.07,15.09,14.015,19]tricosa-9(14),10,12-trien-8-yl]ethanone
SMILESCOc1ccc2c(c1)N(C(C)=O)[C@H]1[C@@H]3[C@H]4OC[C@H](O4)[C@]4(O)CN5CC[C@]21[C@@H]5C[C@H]34
InChIInChI=1S/C22H26N2O5/c1-11(25)24-15-7-12(27-2)3-4-13(15)21-5-6-23-10-22(26)14(8-16(21)23)18(19(21)24)20-28-9-17(22)29-20/h3-4,7,14,16-20,26H,5-6,8-10H2,1-2H3/t14-,16+,17+,18-,19+,20+,21-,22+/m1/s1
InChIKeyIUGMVWCMVOLSFC-XMWZBBSTSA-N
XLogP0.88
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,2S,5S,6R,7S,15R,19S,21R)-1-hydroxy-11-methoxy-4,23-dioxa-8,18-diazaheptacyclo[16.3.1.12,5.06,21.07,15.09,14.015,19]tricosa-9(14),10,12-trien-8-yl]ethanone with MolForge

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Related Compounds

1-(1-hydroxy-11-methoxy-4,23-dioxa-8,18-diazaheptacyclo[16.3.1.12,5.06,21.07,15.09,14.015,19]tricosa-9(14),10,12-trien-8-yl)ethanone
CID 163008448
(1R,5S,7R,15R,16S)-17-acetyl-20-methoxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one
CID 12047364
(3R,4aR,5aS,8aR,15aS,15bR)-3,4-dihydroxy-10,11-dimethoxy-2,3,4a,5,5a,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 134963219
1-[(4R,12S,13S,14S,19S,21S)-14-hydroxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-11-yl]ethanone
CID 98389816
1-[(1R,10R,12R,18R,19R)-19-ethyl-6-methoxy-9,15-diazapentacyclo[10.5.2.01,10.03,8.015,18]nonadeca-3(8),4,6-trien-9-yl]ethanone
CID 22296362
(4R,12S,13R,14S,19S,21S)-8-methoxy-11-phenyl-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5(10),6,8,17-tetraen-14-ol
CID 162893230
8-methoxy-11-phenyl-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5(10),6,8,17-tetraen-14-ol
CID 162893229
(4aR,5aS,8aS,13aR,15aR,15bS)-10-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 163008978
methyl (1R,9R,10S,12R,18S)-13-(2-hydroxyethylidene)-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate
CID 163012014
1-[(1R,11R,17R)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
CID 135639111
[(9R,11R,12R,19R)-12-ethyl-10-(ethylcarbamoyl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
CID 70928586
methyl 12-hydroxy-12-(1-hydroxyethyl)-4-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
CID 163023812

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,5S,6R,7S,15R,19S,21R)-1-hydroxy-11-methoxy-4,23-dioxa-8,18-diazaheptacyclo[16.3.1.12,5.06,21.07,15.09,14.015,19]tricosa-9(14),10,12-trien-8-yl]ethanone?
The IUPAC name of 1-[(1R,2S,5S,6R,7S,15R,19S,21R)-1-hydroxy-11-methoxy-4,23-dioxa-8,18-diazaheptacyclo[16.3.1.12,5.06,21.07,15.09,14.015,19]tricosa-9(14),10,12-trien-8-yl]ethanone (CID 163008449) is 1-[(1R,2S,5S,6R,7S,15R,19S,21R)-1-hydroxy-11-methoxy-4,23-dioxa-8,18-diazaheptacyclo[16.3.1.12,5.06,21.07,15.09,14.015,19]tricosa-9(14),10,12-trien-8-yl]ethanone.
What is the SMILES notation for 1-[(1R,2S,5S,6R,7S,15R,19S,21R)-1-hydroxy-11-methoxy-4,23-dioxa-8,18-diazaheptacyclo[16.3.1.12,5.06,21.07,15.09,14.015,19]tricosa-9(14),10,12-trien-8-yl]ethanone?
The canonical SMILES for 1-[(1R,2S,5S,6R,7S,15R,19S,21R)-1-hydroxy-11-methoxy-4,23-dioxa-8,18-diazaheptacyclo[16.3.1.12,5.06,21.07,15.09,14.015,19]tricosa-9(14),10,12-trien-8-yl]ethanone is COc1ccc2c(c1)N(C(C)=O)[C@H]1[C@@H]3[C@H]4OC[C@H](O4)[C@]4(O)CN5CC[C@]21[C@@H]5C[C@H]34.
What is the InChIKey of 1-[(1R,2S,5S,6R,7S,15R,19S,21R)-1-hydroxy-11-methoxy-4,23-dioxa-8,18-diazaheptacyclo[16.3.1.12,5.06,21.07,15.09,14.015,19]tricosa-9(14),10,12-trien-8-yl]ethanone?
The InChIKey is IUGMVWCMVOLSFC-XMWZBBSTSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-11(25)24-15-7-12(27-2)3-4-13(15)21-5-6-23-10-22(26)14(8-16(21)23)18(19(21)24)20-28-9-17(22)29-20/h3-4,7,14,16-20,26H,5-6,8-10H2,1-2H3/t14-,16+,17+,18-,19+,20+,21-,22+/m1/s1.
What are the key properties of 1-[(1R,2S,5S,6R,7S,15R,19S,21R)-1-hydroxy-11-methoxy-4,23-dioxa-8,18-diazaheptacyclo[16.3.1.12,5.06,21.07,15.09,14.015,19]tricosa-9(14),10,12-trien-8-yl]ethanone?
1-[(1R,2S,5S,6R,7S,15R,19S,21R)-1-hydroxy-11-methoxy-4,23-dioxa-8,18-diazaheptacyclo[16.3.1.12,5.06,21.07,15.09,14.015,19]tricosa-9(14),10,12-trien-8-yl]ethanone has a molecular weight of 398.46 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,5S,6R,7S,15R,19S,21R)-1-hydroxy-11-methoxy-4,23-dioxa-8,18-diazaheptacyclo[16.3.1.12,5.06,21.07,15.09,14.015,19]tricosa-9(14),10,12-trien-8-yl]ethanone is sourced from PubChem (CID 163008449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).