(1R,4Z,6S,7R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione;hydrochloride

C18H28ClNO5 — CID 20840617

IUPAC(1R,4Z,6S,7R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione;hydrochloride
SMILESC/C=C1/C[C@H](C)[C@@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@@H]23.Cl
InChIInChI=1S/C18H27NO5.ClH/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20;/h4,11,13-15,22H,5-10H2,1-3H3;1H/b12-4-;/t11-,13+,14+,15+,18+;/m0./s1
InChIKeyPDTRRWDNKPZFEY-SAPQLLSRSA-N
MW373.88 g/mol
LogP1.69
Rot. Bonds

About (1R,4Z,6S,7R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione;hydrochloride

(1R,4Z,6S,7R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione;hydrochloride (PubChem CID 20840617) has the molecular formula C18H28ClNO5 and a molecular weight of 373.88 g/mol. Its IUPAC name is (1R,4Z,6S,7R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione;hydrochloride.

Molecular Properties

Compound Name(1R,4Z,6S,7R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione;hydrochloride
PubChem CID20840617
Molecular FormulaC18H28ClNO5
Molecular Weight373.88 g/mol
Exact Mass373.17
IUPAC Name(1R,4Z,6S,7R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione;hydrochloride
SMILESC/C=C1/C[C@H](C)[C@@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@@H]23.Cl
InChIInChI=1S/C18H27NO5.ClH/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20;/h4,11,13-15,22H,5-10H2,1-3H3;1H/b12-4-;/t11-,13+,14+,15+,18+;/m0./s1
InChIKeyPDTRRWDNKPZFEY-SAPQLLSRSA-N
XLogP1.69
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,4Z,6S,7R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4Z,6S,7R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione;hydrochloride?
The IUPAC name of (1R,4Z,6S,7R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione;hydrochloride (CID 20840617) is (1R,4Z,6S,7R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione;hydrochloride.
What is the SMILES notation for (1R,4Z,6S,7R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione;hydrochloride?
The canonical SMILES for (1R,4Z,6S,7R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione;hydrochloride is C/C=C1/C[C@H](C)[C@@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@@H]23.Cl.
What is the InChIKey of (1R,4Z,6S,7R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione;hydrochloride?
The InChIKey is PDTRRWDNKPZFEY-SAPQLLSRSA-N. The full InChI is InChI=1S/C18H27NO5.ClH/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20;/h4,11,13-15,22H,5-10H2,1-3H3;1H/b12-4-;/t11-,13+,14+,15+,18+;/m0./s1.
What are the key properties of (1R,4Z,6S,7R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione;hydrochloride?
(1R,4Z,6S,7R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione;hydrochloride has a molecular weight of 373.88 g/mol, XLogP of 1.69, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4Z,6S,7R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione;hydrochloride is sourced from PubChem (CID 20840617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).