(1R,4Z,6R,7R,11S,12S,17R)-6-deuterio-7,12-dihydroxy-7-methyl-4-(1,2,2,2-tetradeuterioethylidene)-6-(trideuteriomethyl)-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione

C18H27NO6 — CID 10618600

IUPAC(1R,4Z,6R,7R,11S,12S,17R)-6-deuterio-7,12-dihydroxy-7-methyl-4-(1,2,2,2-tetradeuterioethylidene)-6-(trideuteriomethyl)-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione
SMILES[2H]/C(=C1\C[C@@]([2H])(C([2H])([2H])[2H])[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@@H](CCN3C[C@H]2O)OC1=O)C([2H])([2H])[2H]
InChIInChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4-/t10-,12+,13-,14-,15-,18-/m1/s1/i1D3,2D3,4D,10D
InChIKeyYEXVXKIMPBHRQR-FQLXMLJPSA-N
MW361.46 g/mol
LogP0.24
Rot. Bonds2

About (1R,4Z,6R,7R,11S,12S,17R)-6-deuterio-7,12-dihydroxy-7-methyl-4-(1,2,2,2-tetradeuterioethylidene)-6-(trideuteriomethyl)-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione

(1R,4Z,6R,7R,11S,12S,17R)-6-deuterio-7,12-dihydroxy-7-methyl-4-(1,2,2,2-tetradeuterioethylidene)-6-(trideuteriomethyl)-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione (PubChem CID 10618600) has the molecular formula C18H27NO6 and a molecular weight of 361.46 g/mol. Its IUPAC name is (1R,4Z,6R,7R,11S,12S,17R)-6-deuterio-7,12-dihydroxy-7-methyl-4-(1,2,2,2-tetradeuterioethylidene)-6-(trideuteriomethyl)-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione.

Molecular Properties

Compound Name(1R,4Z,6R,7R,11S,12S,17R)-6-deuterio-7,12-dihydroxy-7-methyl-4-(1,2,2,2-tetradeuterioethylidene)-6-(trideuteriomethyl)-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione
PubChem CID10618600
Molecular FormulaC18H27NO6
Molecular Weight361.46 g/mol
Exact Mass361.23
IUPAC Name(1R,4Z,6R,7R,11S,12S,17R)-6-deuterio-7,12-dihydroxy-7-methyl-4-(1,2,2,2-tetradeuterioethylidene)-6-(trideuteriomethyl)-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione
SMILES[2H]/C(=C1\C[C@@]([2H])(C([2H])([2H])[2H])[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@@H](CCN3C[C@H]2O)OC1=O)C([2H])([2H])[2H]
InChIInChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4-/t10-,12+,13-,14-,15-,18-/m1/s1/i1D3,2D3,4D,10D
InChIKeyYEXVXKIMPBHRQR-FQLXMLJPSA-N
XLogP0.24
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,4Z,6R,7R,11S,12S,17R)-6-deuterio-7,12-dihydroxy-7-methyl-4-(1,2,2,2-tetradeuterioethylidene)-6-(trideuteriomethyl)-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4Z,6R,7R,11S,12S,17R)-6-deuterio-7,12-dihydroxy-7-methyl-4-(1,2,2,2-tetradeuterioethylidene)-6-(trideuteriomethyl)-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione?
The IUPAC name of (1R,4Z,6R,7R,11S,12S,17R)-6-deuterio-7,12-dihydroxy-7-methyl-4-(1,2,2,2-tetradeuterioethylidene)-6-(trideuteriomethyl)-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione (CID 10618600) is (1R,4Z,6R,7R,11S,12S,17R)-6-deuterio-7,12-dihydroxy-7-methyl-4-(1,2,2,2-tetradeuterioethylidene)-6-(trideuteriomethyl)-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione.
What is the SMILES notation for (1R,4Z,6R,7R,11S,12S,17R)-6-deuterio-7,12-dihydroxy-7-methyl-4-(1,2,2,2-tetradeuterioethylidene)-6-(trideuteriomethyl)-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione?
The canonical SMILES for (1R,4Z,6R,7R,11S,12S,17R)-6-deuterio-7,12-dihydroxy-7-methyl-4-(1,2,2,2-tetradeuterioethylidene)-6-(trideuteriomethyl)-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione is [2H]/C(=C1\C[C@@]([2H])(C([2H])([2H])[2H])[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@@H](CCN3C[C@H]2O)OC1=O)C([2H])([2H])[2H].
What is the InChIKey of (1R,4Z,6R,7R,11S,12S,17R)-6-deuterio-7,12-dihydroxy-7-methyl-4-(1,2,2,2-tetradeuterioethylidene)-6-(trideuteriomethyl)-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione?
The InChIKey is YEXVXKIMPBHRQR-FQLXMLJPSA-N. The full InChI is InChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4-/t10-,12+,13-,14-,15-,18-/m1/s1/i1D3,2D3,4D,10D.
What are the key properties of (1R,4Z,6R,7R,11S,12S,17R)-6-deuterio-7,12-dihydroxy-7-methyl-4-(1,2,2,2-tetradeuterioethylidene)-6-(trideuteriomethyl)-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione?
(1R,4Z,6R,7R,11S,12S,17R)-6-deuterio-7,12-dihydroxy-7-methyl-4-(1,2,2,2-tetradeuterioethylidene)-6-(trideuteriomethyl)-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione has a molecular weight of 361.46 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4Z,6R,7R,11S,12S,17R)-6-deuterio-7,12-dihydroxy-7-methyl-4-(1,2,2,2-tetradeuterioethylidene)-6-(trideuteriomethyl)-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione is sourced from PubChem (CID 10618600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).