(1S,5R,7E,13R,17S)-10,17-dihydroxy-7,18-dimethyl-12-oxa-4-azatetracyclo[9.6.1.01,13.05,17]octadeca-7,9,11(18)-trien-14-one

C18H23NO4 — CID 173492682

IUPAC(1S,5R,7E,13R,17S)-10,17-dihydroxy-7,18-dimethyl-12-oxa-4-azatetracyclo[9.6.1.01,13.05,17]octadeca-7,9,11(18)-trien-14-one
SMILESCC1=C2O[C@H]3C(=O)CC[C@@]4(O)[C@@H](C/C(C)=C\C=C2O)NCC[C@]134
InChIInChI=1S/C18H23NO4/c1-10-3-4-12(20)15-11(2)17-7-8-19-14(9-10)18(17,22)6-5-13(21)16(17)23-15/h3-4,14,16,19-20,22H,5-9H2,1-2H3/b10-3-,12-4?/t14-,16+,17+,18-/m1/s1
InChIKeyNGXUEVBMYALRDU-BCKCPLESSA-N
MW317.38 g/mol
LogP1.89
Rot. Bonds

About (1S,5R,7E,13R,17S)-10,17-dihydroxy-7,18-dimethyl-12-oxa-4-azatetracyclo[9.6.1.01,13.05,17]octadeca-7,9,11(18)-trien-14-one

(1S,5R,7E,13R,17S)-10,17-dihydroxy-7,18-dimethyl-12-oxa-4-azatetracyclo[9.6.1.01,13.05,17]octadeca-7,9,11(18)-trien-14-one (PubChem CID 173492682) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (1S,5R,7E,13R,17S)-10,17-dihydroxy-7,18-dimethyl-12-oxa-4-azatetracyclo[9.6.1.01,13.05,17]octadeca-7,9,11(18)-trien-14-one.

Molecular Properties

Compound Name(1S,5R,7E,13R,17S)-10,17-dihydroxy-7,18-dimethyl-12-oxa-4-azatetracyclo[9.6.1.01,13.05,17]octadeca-7,9,11(18)-trien-14-one
PubChem CID173492682
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(1S,5R,7E,13R,17S)-10,17-dihydroxy-7,18-dimethyl-12-oxa-4-azatetracyclo[9.6.1.01,13.05,17]octadeca-7,9,11(18)-trien-14-one
SMILESCC1=C2O[C@H]3C(=O)CC[C@@]4(O)[C@@H](C/C(C)=C\C=C2O)NCC[C@]134
InChIInChI=1S/C18H23NO4/c1-10-3-4-12(20)15-11(2)17-7-8-19-14(9-10)18(17,22)6-5-13(21)16(17)23-15/h3-4,14,16,19-20,22H,5-9H2,1-2H3/b10-3-,12-4?/t14-,16+,17+,18-/m1/s1
InChIKeyNGXUEVBMYALRDU-BCKCPLESSA-N
XLogP1.89
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,5R,7E,13R,17S)-10,17-dihydroxy-7,18-dimethyl-12-oxa-4-azatetracyclo[9.6.1.01,13.05,17]octadeca-7,9,11(18)-trien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7E,13R,17S)-10,17-dihydroxy-7,18-dimethyl-12-oxa-4-azatetracyclo[9.6.1.01,13.05,17]octadeca-7,9,11(18)-trien-14-one?
The IUPAC name of (1S,5R,7E,13R,17S)-10,17-dihydroxy-7,18-dimethyl-12-oxa-4-azatetracyclo[9.6.1.01,13.05,17]octadeca-7,9,11(18)-trien-14-one (CID 173492682) is (1S,5R,7E,13R,17S)-10,17-dihydroxy-7,18-dimethyl-12-oxa-4-azatetracyclo[9.6.1.01,13.05,17]octadeca-7,9,11(18)-trien-14-one.
What is the SMILES notation for (1S,5R,7E,13R,17S)-10,17-dihydroxy-7,18-dimethyl-12-oxa-4-azatetracyclo[9.6.1.01,13.05,17]octadeca-7,9,11(18)-trien-14-one?
The canonical SMILES for (1S,5R,7E,13R,17S)-10,17-dihydroxy-7,18-dimethyl-12-oxa-4-azatetracyclo[9.6.1.01,13.05,17]octadeca-7,9,11(18)-trien-14-one is CC1=C2O[C@H]3C(=O)CC[C@@]4(O)[C@@H](C/C(C)=C\C=C2O)NCC[C@]134.
What is the InChIKey of (1S,5R,7E,13R,17S)-10,17-dihydroxy-7,18-dimethyl-12-oxa-4-azatetracyclo[9.6.1.01,13.05,17]octadeca-7,9,11(18)-trien-14-one?
The InChIKey is NGXUEVBMYALRDU-BCKCPLESSA-N. The full InChI is InChI=1S/C18H23NO4/c1-10-3-4-12(20)15-11(2)17-7-8-19-14(9-10)18(17,22)6-5-13(21)16(17)23-15/h3-4,14,16,19-20,22H,5-9H2,1-2H3/b10-3-,12-4?/t14-,16+,17+,18-/m1/s1.
What are the key properties of (1S,5R,7E,13R,17S)-10,17-dihydroxy-7,18-dimethyl-12-oxa-4-azatetracyclo[9.6.1.01,13.05,17]octadeca-7,9,11(18)-trien-14-one?
(1S,5R,7E,13R,17S)-10,17-dihydroxy-7,18-dimethyl-12-oxa-4-azatetracyclo[9.6.1.01,13.05,17]octadeca-7,9,11(18)-trien-14-one has a molecular weight of 317.38 g/mol, XLogP of 1.89, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7E,13R,17S)-10,17-dihydroxy-7,18-dimethyl-12-oxa-4-azatetracyclo[9.6.1.01,13.05,17]octadeca-7,9,11(18)-trien-14-one is sourced from PubChem (CID 173492682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).