1-[(1S,22R)-5-amino-2-hydroxy-17-methoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-23-yl]ethanone

C26H25N3O4 — CID 91266347

IUPAC1-[(1S,22R)-5-amino-2-hydroxy-17-methoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-23-yl]ethanone
SMILESCOc1ccc2c3c1OC1c4nc5ccccc5c(N)c4CC4(O)[C@@H](C2)N(C(C)=O)CC[C@]314
InChIInChI=1S/C26H25N3O4/c1-13(30)29-10-9-25-20-14-7-8-18(32-2)23(20)33-24(25)22-16(12-26(25,31)19(29)11-14)21(27)15-5-3-4-6-17(15)28-22/h3-8,19,24,31H,9-12H2,1-2H3,(H2,27,28)/t19-,24?,25+,26?/m1/s1
InChIKeyJBZQEAAPRRVRQI-WGEFWLCRSA-N
MW443.50 g/mol
LogP2.66
Rot. Bonds1

About 1-[(1S,22R)-5-amino-2-hydroxy-17-methoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-23-yl]ethanone

1-[(1S,22R)-5-amino-2-hydroxy-17-methoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-23-yl]ethanone (PubChem CID 91266347) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-[(1S,22R)-5-amino-2-hydroxy-17-methoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-23-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,22R)-5-amino-2-hydroxy-17-methoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-23-yl]ethanone
PubChem CID91266347
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name1-[(1S,22R)-5-amino-2-hydroxy-17-methoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-23-yl]ethanone
SMILESCOc1ccc2c3c1OC1c4nc5ccccc5c(N)c4CC4(O)[C@@H](C2)N(C(C)=O)CC[C@]314
InChIInChI=1S/C26H25N3O4/c1-13(30)29-10-9-25-20-14-7-8-18(32-2)23(20)33-24(25)22-16(12-26(25,31)19(29)11-14)21(27)15-5-3-4-6-17(15)28-22/h3-8,19,24,31H,9-12H2,1-2H3,(H2,27,28)/t19-,24?,25+,26?/m1/s1
InChIKeyJBZQEAAPRRVRQI-WGEFWLCRSA-N
XLogP2.66
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,22R)-5-amino-2-hydroxy-17-methoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-23-yl]ethanone with MolForge

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Related Compounds

N-[(1S)-2-hydroxy-17-methoxy-23-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-5-yl]acetamide
CID 136660945
(1S,22S)-17-methoxy-23-methyl-5-(methylamino)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol
CID 59930029
(1S,22S)-23-(cyclopropylmethyl)-5,17-dimethoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol
CID 59930070
(1S,22R)-5,17-dimethoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol;ethane
CID 91381136
(1S,22R)-17-methoxy-5-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol
CID 91423053
N-[(1S)-2,17-dihydroxy-23-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-5-yl]acetamide
CID 136601302
(1S,2S,14R,22R)-23-(cyclopropylmethyl)-17-methoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol
CID 163863722
[(1S,2S,13R,21R)-2-hydroxy-16-methoxy-11-(pyridine-3-carbonyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-22-yl]-pyridin-3-ylmethanone
CID 122633391
(1S,22S)-23-(cyclopropylmethyl)-2,17-dihydroxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-5-carboxylic acid
CID 59930024
(1S,2S,13R,21R)-22-(2-fluoroethyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol
CID 122633379
(1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-8-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol
CID 90804697
(1S,25R)-26-(cyclopropylmethyl)-20-methoxy-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaen-2-ol
CID 54268759

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,22R)-5-amino-2-hydroxy-17-methoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-23-yl]ethanone?
The IUPAC name of 1-[(1S,22R)-5-amino-2-hydroxy-17-methoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-23-yl]ethanone (CID 91266347) is 1-[(1S,22R)-5-amino-2-hydroxy-17-methoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-23-yl]ethanone.
What is the SMILES notation for 1-[(1S,22R)-5-amino-2-hydroxy-17-methoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-23-yl]ethanone?
The canonical SMILES for 1-[(1S,22R)-5-amino-2-hydroxy-17-methoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-23-yl]ethanone is COc1ccc2c3c1OC1c4nc5ccccc5c(N)c4CC4(O)[C@@H](C2)N(C(C)=O)CC[C@]314.
What is the InChIKey of 1-[(1S,22R)-5-amino-2-hydroxy-17-methoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-23-yl]ethanone?
The InChIKey is JBZQEAAPRRVRQI-WGEFWLCRSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-13(30)29-10-9-25-20-14-7-8-18(32-2)23(20)33-24(25)22-16(12-26(25,31)19(29)11-14)21(27)15-5-3-4-6-17(15)28-22/h3-8,19,24,31H,9-12H2,1-2H3,(H2,27,28)/t19-,24?,25+,26?/m1/s1.
What are the key properties of 1-[(1S,22R)-5-amino-2-hydroxy-17-methoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-23-yl]ethanone?
1-[(1S,22R)-5-amino-2-hydroxy-17-methoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-23-yl]ethanone has a molecular weight of 443.50 g/mol, XLogP of 2.66, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,22R)-5-amino-2-hydroxy-17-methoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-23-yl]ethanone is sourced from PubChem (CID 91266347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).