(1S,2S,13R)-2,16-dihydroxy-22-methyl-14-oxa-4,22-diazaheptacyclo[13.9.1.01,13.02,21.03,11.05,10.019,25]pentacosa-3(11),5,7,9,15,17,19(25)-heptaen-12-one

C23H20N2O4 — CID 58782587

IUPAC(1S,2S,13R)-2,16-dihydroxy-22-methyl-14-oxa-4,22-diazaheptacyclo[13.9.1.01,13.02,21.03,11.05,10.019,25]pentacosa-3(11),5,7,9,15,17,19(25)-heptaen-12-one
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)c2c([nH]c4ccccc24)[C@@]3(O)C1C5
InChIInChI=1S/C23H20N2O4/c1-25-9-8-22-17-11-6-7-14(26)19(17)29-21(22)18(27)16-12-4-2-3-5-13(12)24-20(16)23(22,28)15(25)10-11/h2-7,15,21,24,26,28H,8-10H2,1H3/t15?,21-,22-,23-/m0/s1
InChIKeyDTHDIKHPFBVSAW-WGVDHVNFSA-N
MW388.42 g/mol
LogP2.22
Rot. Bonds

About (1S,2S,13R)-2,16-dihydroxy-22-methyl-14-oxa-4,22-diazaheptacyclo[13.9.1.01,13.02,21.03,11.05,10.019,25]pentacosa-3(11),5,7,9,15,17,19(25)-heptaen-12-one

(1S,2S,13R)-2,16-dihydroxy-22-methyl-14-oxa-4,22-diazaheptacyclo[13.9.1.01,13.02,21.03,11.05,10.019,25]pentacosa-3(11),5,7,9,15,17,19(25)-heptaen-12-one (PubChem CID 58782587) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is (1S,2S,13R)-2,16-dihydroxy-22-methyl-14-oxa-4,22-diazaheptacyclo[13.9.1.01,13.02,21.03,11.05,10.019,25]pentacosa-3(11),5,7,9,15,17,19(25)-heptaen-12-one.

Molecular Properties

Compound Name(1S,2S,13R)-2,16-dihydroxy-22-methyl-14-oxa-4,22-diazaheptacyclo[13.9.1.01,13.02,21.03,11.05,10.019,25]pentacosa-3(11),5,7,9,15,17,19(25)-heptaen-12-one
PubChem CID58782587
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name(1S,2S,13R)-2,16-dihydroxy-22-methyl-14-oxa-4,22-diazaheptacyclo[13.9.1.01,13.02,21.03,11.05,10.019,25]pentacosa-3(11),5,7,9,15,17,19(25)-heptaen-12-one
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)c2c([nH]c4ccccc24)[C@@]3(O)C1C5
InChIInChI=1S/C23H20N2O4/c1-25-9-8-22-17-11-6-7-14(26)19(17)29-21(22)18(27)16-12-4-2-3-5-13(12)24-20(16)23(22,28)15(25)10-11/h2-7,15,21,24,26,28H,8-10H2,1H3/t15?,21-,22-,23-/m0/s1
InChIKeyDTHDIKHPFBVSAW-WGVDHVNFSA-N
XLogP2.22
TPSA85.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2S,13R)-2,16-dihydroxy-22-methyl-14-oxa-4,22-diazaheptacyclo[13.9.1.01,13.02,21.03,11.05,10.019,25]pentacosa-3(11),5,7,9,15,17,19(25)-heptaen-12-one with MolForge

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Related Compounds

(1S,2S,14R)-2,17-dihydroxy-23-methyl-15-oxa-23-azaheptacyclo[14.9.1.01,14.02,22.03,12.05,10.020,26]hexacosa-3,5,7,9,11,16,18,20(26)-octaen-13-one
CID 58782592
(4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 153285877
(1S,2R,9R)-2,12-dihydroxy-5,18-dimethyl-6,10-dioxa-18-azahexacyclo[9.9.1.01,9.02,17.03,7.015,21]henicosa-3(7),4,11,13,15(21)-pentaen-8-one
CID 10450713
N-[(1R,2S,13R,21S)-16-hydroxy-22-methyl-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-yl]-2-phenylacetamide
CID 15973641
N-[(1R,2S,13R)-16-hydroxy-22-methyl-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-yl]pentanamide
CID 71456258
N-[(1R,2S,13R,21R)-16-hydroxy-22-methyl-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-yl]heptanamide
CID 10994538
(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,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
4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59987889
(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,2S,13S,21R)-22-pentyl-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)-heptaene-2,16-diol
CID 46878221
(1S,2S,13R,21R)-22-(2-phenylethyl)-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)-heptaene-2,16-diol
CID 10458677

Frequently Asked Questions

What is the IUPAC name of (1S,2S,13R)-2,16-dihydroxy-22-methyl-14-oxa-4,22-diazaheptacyclo[13.9.1.01,13.02,21.03,11.05,10.019,25]pentacosa-3(11),5,7,9,15,17,19(25)-heptaen-12-one?
The IUPAC name of (1S,2S,13R)-2,16-dihydroxy-22-methyl-14-oxa-4,22-diazaheptacyclo[13.9.1.01,13.02,21.03,11.05,10.019,25]pentacosa-3(11),5,7,9,15,17,19(25)-heptaen-12-one (CID 58782587) is (1S,2S,13R)-2,16-dihydroxy-22-methyl-14-oxa-4,22-diazaheptacyclo[13.9.1.01,13.02,21.03,11.05,10.019,25]pentacosa-3(11),5,7,9,15,17,19(25)-heptaen-12-one.
What is the SMILES notation for (1S,2S,13R)-2,16-dihydroxy-22-methyl-14-oxa-4,22-diazaheptacyclo[13.9.1.01,13.02,21.03,11.05,10.019,25]pentacosa-3(11),5,7,9,15,17,19(25)-heptaen-12-one?
The canonical SMILES for (1S,2S,13R)-2,16-dihydroxy-22-methyl-14-oxa-4,22-diazaheptacyclo[13.9.1.01,13.02,21.03,11.05,10.019,25]pentacosa-3(11),5,7,9,15,17,19(25)-heptaen-12-one is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)c2c([nH]c4ccccc24)[C@@]3(O)C1C5.
What is the InChIKey of (1S,2S,13R)-2,16-dihydroxy-22-methyl-14-oxa-4,22-diazaheptacyclo[13.9.1.01,13.02,21.03,11.05,10.019,25]pentacosa-3(11),5,7,9,15,17,19(25)-heptaen-12-one?
The InChIKey is DTHDIKHPFBVSAW-WGVDHVNFSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-25-9-8-22-17-11-6-7-14(26)19(17)29-21(22)18(27)16-12-4-2-3-5-13(12)24-20(16)23(22,28)15(25)10-11/h2-7,15,21,24,26,28H,8-10H2,1H3/t15?,21-,22-,23-/m0/s1.
What are the key properties of (1S,2S,13R)-2,16-dihydroxy-22-methyl-14-oxa-4,22-diazaheptacyclo[13.9.1.01,13.02,21.03,11.05,10.019,25]pentacosa-3(11),5,7,9,15,17,19(25)-heptaen-12-one?
(1S,2S,13R)-2,16-dihydroxy-22-methyl-14-oxa-4,22-diazaheptacyclo[13.9.1.01,13.02,21.03,11.05,10.019,25]pentacosa-3(11),5,7,9,15,17,19(25)-heptaen-12-one has a molecular weight of 388.42 g/mol, XLogP of 2.22, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,13R)-2,16-dihydroxy-22-methyl-14-oxa-4,22-diazaheptacyclo[13.9.1.01,13.02,21.03,11.05,10.019,25]pentacosa-3(11),5,7,9,15,17,19(25)-heptaen-12-one is sourced from PubChem (CID 58782587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).