(15S,17R)-15-[(1S)-1,2-dihydroxyethyl]-17-methyl-16-oxa-14,18-diazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one

C26H22N2O4 — CID 162105359

IUPAC(15S,17R)-15-[(1S)-1,2-dihydroxyethyl]-17-methyl-16-oxa-14,18-diazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one
SMILESC[C@H]1O[C@@H]([C@@H](O)CO)n2c3ccccc3c3c4c(c5c6ccccc6n1c5c32)C(=O)CC4
InChIInChI=1S/C26H22N2O4/c1-13-27-17-8-4-3-7-15(17)23-22-16(10-11-19(22)30)21-14-6-2-5-9-18(14)28(24(21)25(23)27)26(32-13)20(31)12-29/h2-9,13,20,26,29,31H,10-12H2,1H3/t13-,20+,26+/m1/s1
InChIKeyZFKYVNIMXNBRKE-LYVVHSICSA-N
MW426.47 g/mol
LogP4.43
Rot. Bonds2

About (15S,17R)-15-[(1S)-1,2-dihydroxyethyl]-17-methyl-16-oxa-14,18-diazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one

(15S,17R)-15-[(1S)-1,2-dihydroxyethyl]-17-methyl-16-oxa-14,18-diazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one (PubChem CID 162105359) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is (15S,17R)-15-[(1S)-1,2-dihydroxyethyl]-17-methyl-16-oxa-14,18-diazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one.

Molecular Properties

Compound Name(15S,17R)-15-[(1S)-1,2-dihydroxyethyl]-17-methyl-16-oxa-14,18-diazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one
PubChem CID162105359
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name(15S,17R)-15-[(1S)-1,2-dihydroxyethyl]-17-methyl-16-oxa-14,18-diazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one
SMILESC[C@H]1O[C@@H]([C@@H](O)CO)n2c3ccccc3c3c4c(c5c6ccccc6n1c5c32)C(=O)CC4
InChIInChI=1S/C26H22N2O4/c1-13-27-17-8-4-3-7-15(17)23-22-16(10-11-19(22)30)21-14-6-2-5-9-18(14)28(24(21)25(23)27)26(32-13)20(31)12-29/h2-9,13,20,26,29,31H,10-12H2,1H3/t13-,20+,26+/m1/s1
InChIKeyZFKYVNIMXNBRKE-LYVVHSICSA-N
XLogP4.43
TPSA76.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (15S,17R)-15-[(1S)-1,2-dihydroxyethyl]-17-methyl-16-oxa-14,18-diazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one with MolForge

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Related Compounds

3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
CID 58292357
(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione
CID 161361936
N-[(2S,3R,4R)-3-methoxy-16-oxo-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide
CID 163574502
methyl (16R)-16-amino-15-methyl-3-oxo-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate
CID 159024675
28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione
CID 148731242
(2S,3R,4R,6R)-3-methoxy-2,24-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21(26),22,24,27-nonaen-16-one
CID 163567882
(2S,3R,4R,6R)-3-methoxy-2,23-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21(26),22,24,27-nonaen-16-one
CID 163567881
(16S)-16-hydroxy-16-(hydroxymethyl)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
CID 11189466
(2R,3R,4S,6S)-3-(hydroxymethyl)-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 164842824
28-hydroxy-28-(hydroxymethyl)-15-methyl-16-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
CID 123321292
(2S,3R,4S,6R)-3,4-dihydroxy-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione
CID 162970354
16-(hydroxymethyl)-16-methoxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
CID 10115032

Frequently Asked Questions

What is the IUPAC name of (15S,17R)-15-[(1S)-1,2-dihydroxyethyl]-17-methyl-16-oxa-14,18-diazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one?
The IUPAC name of (15S,17R)-15-[(1S)-1,2-dihydroxyethyl]-17-methyl-16-oxa-14,18-diazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one (CID 162105359) is (15S,17R)-15-[(1S)-1,2-dihydroxyethyl]-17-methyl-16-oxa-14,18-diazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one.
What is the SMILES notation for (15S,17R)-15-[(1S)-1,2-dihydroxyethyl]-17-methyl-16-oxa-14,18-diazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one?
The canonical SMILES for (15S,17R)-15-[(1S)-1,2-dihydroxyethyl]-17-methyl-16-oxa-14,18-diazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one is C[C@H]1O[C@@H]([C@@H](O)CO)n2c3ccccc3c3c4c(c5c6ccccc6n1c5c32)C(=O)CC4.
What is the InChIKey of (15S,17R)-15-[(1S)-1,2-dihydroxyethyl]-17-methyl-16-oxa-14,18-diazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one?
The InChIKey is ZFKYVNIMXNBRKE-LYVVHSICSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-13-27-17-8-4-3-7-15(17)23-22-16(10-11-19(22)30)21-14-6-2-5-9-18(14)28(24(21)25(23)27)26(32-13)20(31)12-29/h2-9,13,20,26,29,31H,10-12H2,1H3/t13-,20+,26+/m1/s1.
What are the key properties of (15S,17R)-15-[(1S)-1,2-dihydroxyethyl]-17-methyl-16-oxa-14,18-diazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one?
(15S,17R)-15-[(1S)-1,2-dihydroxyethyl]-17-methyl-16-oxa-14,18-diazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one has a molecular weight of 426.47 g/mol, XLogP of 4.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,17R)-15-[(1S)-1,2-dihydroxyethyl]-17-methyl-16-oxa-14,18-diazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one is sourced from PubChem (CID 162105359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).