(1S,2S,15R,23S)-2,18-dihydroxy-6,24-dimethyl-16-oxa-6,13,24-triazaoctacyclo[15.9.1.15,8.01,15.02,23.04,14.021,27.012,28]octacosa-4,8(28),9,11,13,17,19,21(27)-octaen-7-one

C26H23N3O4 — CID 59930015

IUPAC(1S,2S,15R,23S)-2,18-dihydroxy-6,24-dimethyl-16-oxa-6,13,24-triazaoctacyclo[15.9.1.15,8.01,15.02,23.04,14.021,27.012,28]octacosa-4,8(28),9,11,13,17,19,21(27)-octaen-7-one
SMILESCN1C(=O)c2cccc3nc4c(c1c23)C[C@@]1(O)[C@@H]2Cc3ccc(O)c5c3[C@@]1(CCN2C)[C@H]4O5
InChIInChI=1S/C26H23N3O4/c1-28-9-8-25-19-12-6-7-16(30)22(19)33-23(25)20-14(11-26(25,32)17(28)10-12)21-18-13(24(31)29(21)2)4-3-5-15(18)27-20/h3-7,17,23,30,32H,8-11H2,1-2H3/t17-,23-,25-,26+/m0/s1
InChIKeyQHRTVVMKXHCBQG-NKGFFYEQSA-N
MW441.49 g/mol
LogP2.45
Rot. Bonds

About (1S,2S,15R,23S)-2,18-dihydroxy-6,24-dimethyl-16-oxa-6,13,24-triazaoctacyclo[15.9.1.15,8.01,15.02,23.04,14.021,27.012,28]octacosa-4,8(28),9,11,13,17,19,21(27)-octaen-7-one

(1S,2S,15R,23S)-2,18-dihydroxy-6,24-dimethyl-16-oxa-6,13,24-triazaoctacyclo[15.9.1.15,8.01,15.02,23.04,14.021,27.012,28]octacosa-4,8(28),9,11,13,17,19,21(27)-octaen-7-one (PubChem CID 59930015) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is (1S,2S,15R,23S)-2,18-dihydroxy-6,24-dimethyl-16-oxa-6,13,24-triazaoctacyclo[15.9.1.15,8.01,15.02,23.04,14.021,27.012,28]octacosa-4,8(28),9,11,13,17,19,21(27)-octaen-7-one.

Molecular Properties

Compound Name(1S,2S,15R,23S)-2,18-dihydroxy-6,24-dimethyl-16-oxa-6,13,24-triazaoctacyclo[15.9.1.15,8.01,15.02,23.04,14.021,27.012,28]octacosa-4,8(28),9,11,13,17,19,21(27)-octaen-7-one
PubChem CID59930015
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name(1S,2S,15R,23S)-2,18-dihydroxy-6,24-dimethyl-16-oxa-6,13,24-triazaoctacyclo[15.9.1.15,8.01,15.02,23.04,14.021,27.012,28]octacosa-4,8(28),9,11,13,17,19,21(27)-octaen-7-one
SMILESCN1C(=O)c2cccc3nc4c(c1c23)C[C@@]1(O)[C@@H]2Cc3ccc(O)c5c3[C@@]1(CCN2C)[C@H]4O5
InChIInChI=1S/C26H23N3O4/c1-28-9-8-25-19-12-6-7-16(30)22(19)33-23(25)20-14(11-26(25,32)17(28)10-12)21-18-13(24(31)29(21)2)4-3-5-15(18)27-20/h3-7,17,23,30,32H,8-11H2,1-2H3/t17-,23-,25-,26+/m0/s1
InChIKeyQHRTVVMKXHCBQG-NKGFFYEQSA-N
XLogP2.45
TPSA86.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2S,15R,23S)-2,18-dihydroxy-6,24-dimethyl-16-oxa-6,13,24-triazaoctacyclo[15.9.1.15,8.01,15.02,23.04,14.021,27.012,28]octacosa-4,8(28),9,11,13,17,19,21(27)-octaen-7-one with MolForge

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Related Compounds

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,8S,9S,13R,21R,25R,33S)-12,34-dimethyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.06,22.08,13.09,21.031,37.019,38]octatriaconta-4,6(22),15(38),16,18,23,27,29,31(37)-nonaene-2,8,18,28-tetrol
CID 15967563
(4R,4aS,7aR)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70950653
(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
CID 140665547
(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,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
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)-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 136610121
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,5-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118248663
(7Z)-7-[(Z)-(4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 5479908
(1S,2S,6S,10R,18R)-2,13-dihydroxy-6-(2-hydroxyethyl)-8,19-dimethyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraen-7-one
CID 102270007
ethane;(1S,2S,14R,22R)-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)-octaene-2,17-diol
CID 90782358

Frequently Asked Questions

What is the IUPAC name of (1S,2S,15R,23S)-2,18-dihydroxy-6,24-dimethyl-16-oxa-6,13,24-triazaoctacyclo[15.9.1.15,8.01,15.02,23.04,14.021,27.012,28]octacosa-4,8(28),9,11,13,17,19,21(27)-octaen-7-one?
The IUPAC name of (1S,2S,15R,23S)-2,18-dihydroxy-6,24-dimethyl-16-oxa-6,13,24-triazaoctacyclo[15.9.1.15,8.01,15.02,23.04,14.021,27.012,28]octacosa-4,8(28),9,11,13,17,19,21(27)-octaen-7-one (CID 59930015) is (1S,2S,15R,23S)-2,18-dihydroxy-6,24-dimethyl-16-oxa-6,13,24-triazaoctacyclo[15.9.1.15,8.01,15.02,23.04,14.021,27.012,28]octacosa-4,8(28),9,11,13,17,19,21(27)-octaen-7-one.
What is the SMILES notation for (1S,2S,15R,23S)-2,18-dihydroxy-6,24-dimethyl-16-oxa-6,13,24-triazaoctacyclo[15.9.1.15,8.01,15.02,23.04,14.021,27.012,28]octacosa-4,8(28),9,11,13,17,19,21(27)-octaen-7-one?
The canonical SMILES for (1S,2S,15R,23S)-2,18-dihydroxy-6,24-dimethyl-16-oxa-6,13,24-triazaoctacyclo[15.9.1.15,8.01,15.02,23.04,14.021,27.012,28]octacosa-4,8(28),9,11,13,17,19,21(27)-octaen-7-one is CN1C(=O)c2cccc3nc4c(c1c23)C[C@@]1(O)[C@@H]2Cc3ccc(O)c5c3[C@@]1(CCN2C)[C@H]4O5.
What is the InChIKey of (1S,2S,15R,23S)-2,18-dihydroxy-6,24-dimethyl-16-oxa-6,13,24-triazaoctacyclo[15.9.1.15,8.01,15.02,23.04,14.021,27.012,28]octacosa-4,8(28),9,11,13,17,19,21(27)-octaen-7-one?
The InChIKey is QHRTVVMKXHCBQG-NKGFFYEQSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-28-9-8-25-19-12-6-7-16(30)22(19)33-23(25)20-14(11-26(25,32)17(28)10-12)21-18-13(24(31)29(21)2)4-3-5-15(18)27-20/h3-7,17,23,30,32H,8-11H2,1-2H3/t17-,23-,25-,26+/m0/s1.
What are the key properties of (1S,2S,15R,23S)-2,18-dihydroxy-6,24-dimethyl-16-oxa-6,13,24-triazaoctacyclo[15.9.1.15,8.01,15.02,23.04,14.021,27.012,28]octacosa-4,8(28),9,11,13,17,19,21(27)-octaen-7-one?
(1S,2S,15R,23S)-2,18-dihydroxy-6,24-dimethyl-16-oxa-6,13,24-triazaoctacyclo[15.9.1.15,8.01,15.02,23.04,14.021,27.012,28]octacosa-4,8(28),9,11,13,17,19,21(27)-octaen-7-one has a molecular weight of 441.49 g/mol, XLogP of 2.45, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,15R,23S)-2,18-dihydroxy-6,24-dimethyl-16-oxa-6,13,24-triazaoctacyclo[15.9.1.15,8.01,15.02,23.04,14.021,27.012,28]octacosa-4,8(28),9,11,13,17,19,21(27)-octaen-7-one is sourced from PubChem (CID 59930015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).