(1R,3S,7S,9S,10R)-9,15-dihydroxy-20-methyl-4-oxa-6,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one

C18H22N2O4 — CID 121389032

IUPAC(1R,3S,7S,9S,10R)-9,15-dihydroxy-20-methyl-4-oxa-6,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one
SMILESCN1CC[C@]23C[C@@H]4OC(=O)N[C@H]4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C18H22N2O4/c1-20-5-4-17-9-14-13(19-16(22)24-14)8-18(17,23)15(20)6-10-2-3-11(21)7-12(10)17/h2-3,7,13-15,21,23H,4-6,8-9H2,1H3,(H,19,22)/t13-,14-,15+,17+,18+/m0/s1
InChIKeyIBDXDRVNGXCLNA-KCEFYPGHSA-N
MW330.38 g/mol
LogP0.89
Rot. Bonds

About (1R,3S,7S,9S,10R)-9,15-dihydroxy-20-methyl-4-oxa-6,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one

(1R,3S,7S,9S,10R)-9,15-dihydroxy-20-methyl-4-oxa-6,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one (PubChem CID 121389032) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (1R,3S,7S,9S,10R)-9,15-dihydroxy-20-methyl-4-oxa-6,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one.

Molecular Properties

Compound Name(1R,3S,7S,9S,10R)-9,15-dihydroxy-20-methyl-4-oxa-6,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one
PubChem CID121389032
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(1R,3S,7S,9S,10R)-9,15-dihydroxy-20-methyl-4-oxa-6,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one
SMILESCN1CC[C@]23C[C@@H]4OC(=O)N[C@H]4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C18H22N2O4/c1-20-5-4-17-9-14-13(19-16(22)24-14)8-18(17,23)15(20)6-10-2-3-11(21)7-12(10)17/h2-3,7,13-15,21,23H,4-6,8-9H2,1H3,(H,19,22)/t13-,14-,15+,17+,18+/m0/s1
InChIKeyIBDXDRVNGXCLNA-KCEFYPGHSA-N
XLogP0.89
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90262254
N-[(1R,9R,10S,12S)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
CID 77105746
(1R,10S,11R)-6-acetyl-10,16-dihydroxy-4,21-dimethyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90262253
(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-12-(2-oxo-2-piperidin-1-ylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 90256145
(1R,9R,10S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one
CID 91552066
(1S,12S,13S)-23-methyl-6-phenyl-9-thia-4,7,23-triazahexacyclo[11.7.3.01,12.03,10.04,8.015,20]tricosa-5,7,15(20),16,18-pentaene-12,18-diol
CID 46245411
5-methyl-N-[(9R,10S,12S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]hexanamide
CID 146601271
(3S,7S,9S,10R)-9,15-dihydroxy-20-(3-phenylpropyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one
CID 139562331
(1S,9R,10S,12R)-N-[(2,4-dichlorophenyl)methyl]-4,10-dihydroxy-16-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
CID 122699192
(1R,9R,10S)-4-hydroxy-10-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 172755156
(1R,13R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
CID 90679099
16-(cyclopropylmethyl)-12-propan-2-yl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 123514689

Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,9S,10R)-9,15-dihydroxy-20-methyl-4-oxa-6,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one?
The IUPAC name of (1R,3S,7S,9S,10R)-9,15-dihydroxy-20-methyl-4-oxa-6,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one (CID 121389032) is (1R,3S,7S,9S,10R)-9,15-dihydroxy-20-methyl-4-oxa-6,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one.
What is the SMILES notation for (1R,3S,7S,9S,10R)-9,15-dihydroxy-20-methyl-4-oxa-6,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one?
The canonical SMILES for (1R,3S,7S,9S,10R)-9,15-dihydroxy-20-methyl-4-oxa-6,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one is CN1CC[C@]23C[C@@H]4OC(=O)N[C@H]4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.
What is the InChIKey of (1R,3S,7S,9S,10R)-9,15-dihydroxy-20-methyl-4-oxa-6,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one?
The InChIKey is IBDXDRVNGXCLNA-KCEFYPGHSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-20-5-4-17-9-14-13(19-16(22)24-14)8-18(17,23)15(20)6-10-2-3-11(21)7-12(10)17/h2-3,7,13-15,21,23H,4-6,8-9H2,1H3,(H,19,22)/t13-,14-,15+,17+,18+/m0/s1.
What are the key properties of (1R,3S,7S,9S,10R)-9,15-dihydroxy-20-methyl-4-oxa-6,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one?
(1R,3S,7S,9S,10R)-9,15-dihydroxy-20-methyl-4-oxa-6,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one has a molecular weight of 330.38 g/mol, XLogP of 0.89, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,9S,10R)-9,15-dihydroxy-20-methyl-4-oxa-6,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one is sourced from PubChem (CID 121389032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).