(1S,3R,3'S,5'R,6S,7R)-12-(2-hydroxyethyl)-3,3'-dimethyl-5'-(2-methylprop-1-enyl)spiro[12-azatetracyclo[8.5.1.03,7.013,16]hexadeca-10(16),13-diene-6,2'-oxolane]-11,15-dione

C26H35NO4 — CID 146682160

IUPAC(1S,3R,3'S,5'R,6S,7R)-12-(2-hydroxyethyl)-3,3'-dimethyl-5'-(2-methylprop-1-enyl)spiro[12-azatetracyclo[8.5.1.03,7.013,16]hexadeca-10(16),13-diene-6,2'-oxolane]-11,15-dione
SMILESCC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(=O)C=C5C4=C(CC[C@H]32)C(=O)N5CCO)O1
InChIInChI=1S/C26H35NO4/c1-15(2)11-17-12-16(3)26(31-17)8-7-25(4)14-19-21(29)13-20-23(19)18(5-6-22(25)26)24(30)27(20)9-10-28/h11,13,16-17,19,22,28H,5-10,12,14H2,1-4H3/t16-,17-,19+,22+,25+,26-/m0/s1
InChIKeyUYCUVFZLDDQNQU-RYOCPAHOSA-N
MW425.57 g/mol
LogP3.93
Rot. Bonds3

About (1S,3R,3'S,5'R,6S,7R)-12-(2-hydroxyethyl)-3,3'-dimethyl-5'-(2-methylprop-1-enyl)spiro[12-azatetracyclo[8.5.1.03,7.013,16]hexadeca-10(16),13-diene-6,2'-oxolane]-11,15-dione

(1S,3R,3'S,5'R,6S,7R)-12-(2-hydroxyethyl)-3,3'-dimethyl-5'-(2-methylprop-1-enyl)spiro[12-azatetracyclo[8.5.1.03,7.013,16]hexadeca-10(16),13-diene-6,2'-oxolane]-11,15-dione (PubChem CID 146682160) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is (1S,3R,3'S,5'R,6S,7R)-12-(2-hydroxyethyl)-3,3'-dimethyl-5'-(2-methylprop-1-enyl)spiro[12-azatetracyclo[8.5.1.03,7.013,16]hexadeca-10(16),13-diene-6,2'-oxolane]-11,15-dione.

Molecular Properties

Compound Name(1S,3R,3'S,5'R,6S,7R)-12-(2-hydroxyethyl)-3,3'-dimethyl-5'-(2-methylprop-1-enyl)spiro[12-azatetracyclo[8.5.1.03,7.013,16]hexadeca-10(16),13-diene-6,2'-oxolane]-11,15-dione
PubChem CID146682160
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name(1S,3R,3'S,5'R,6S,7R)-12-(2-hydroxyethyl)-3,3'-dimethyl-5'-(2-methylprop-1-enyl)spiro[12-azatetracyclo[8.5.1.03,7.013,16]hexadeca-10(16),13-diene-6,2'-oxolane]-11,15-dione
SMILESCC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(=O)C=C5C4=C(CC[C@H]32)C(=O)N5CCO)O1
InChIInChI=1S/C26H35NO4/c1-15(2)11-17-12-16(3)26(31-17)8-7-25(4)14-19-21(29)13-20-23(19)18(5-6-22(25)26)24(30)27(20)9-10-28/h11,13,16-17,19,22,28H,5-10,12,14H2,1-4H3/t16-,17-,19+,22+,25+,26-/m0/s1
InChIKeyUYCUVFZLDDQNQU-RYOCPAHOSA-N
XLogP3.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,3'S,5'R,6S,7R)-12-(2-hydroxyethyl)-3,3'-dimethyl-5'-(2-methylprop-1-enyl)spiro[12-azatetracyclo[8.5.1.03,7.013,16]hexadeca-10(16),13-diene-6,2'-oxolane]-11,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,3'S,5'R,6S,7R)-12-(2-hydroxyethyl)-3,3'-dimethyl-5'-(2-methylprop-1-enyl)spiro[12-azatetracyclo[8.5.1.03,7.013,16]hexadeca-10(16),13-diene-6,2'-oxolane]-11,15-dione?
The IUPAC name of (1S,3R,3'S,5'R,6S,7R)-12-(2-hydroxyethyl)-3,3'-dimethyl-5'-(2-methylprop-1-enyl)spiro[12-azatetracyclo[8.5.1.03,7.013,16]hexadeca-10(16),13-diene-6,2'-oxolane]-11,15-dione (CID 146682160) is (1S,3R,3'S,5'R,6S,7R)-12-(2-hydroxyethyl)-3,3'-dimethyl-5'-(2-methylprop-1-enyl)spiro[12-azatetracyclo[8.5.1.03,7.013,16]hexadeca-10(16),13-diene-6,2'-oxolane]-11,15-dione.
What is the SMILES notation for (1S,3R,3'S,5'R,6S,7R)-12-(2-hydroxyethyl)-3,3'-dimethyl-5'-(2-methylprop-1-enyl)spiro[12-azatetracyclo[8.5.1.03,7.013,16]hexadeca-10(16),13-diene-6,2'-oxolane]-11,15-dione?
The canonical SMILES for (1S,3R,3'S,5'R,6S,7R)-12-(2-hydroxyethyl)-3,3'-dimethyl-5'-(2-methylprop-1-enyl)spiro[12-azatetracyclo[8.5.1.03,7.013,16]hexadeca-10(16),13-diene-6,2'-oxolane]-11,15-dione is CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(=O)C=C5C4=C(CC[C@H]32)C(=O)N5CCO)O1.
What is the InChIKey of (1S,3R,3'S,5'R,6S,7R)-12-(2-hydroxyethyl)-3,3'-dimethyl-5'-(2-methylprop-1-enyl)spiro[12-azatetracyclo[8.5.1.03,7.013,16]hexadeca-10(16),13-diene-6,2'-oxolane]-11,15-dione?
The InChIKey is UYCUVFZLDDQNQU-RYOCPAHOSA-N. The full InChI is InChI=1S/C26H35NO4/c1-15(2)11-17-12-16(3)26(31-17)8-7-25(4)14-19-21(29)13-20-23(19)18(5-6-22(25)26)24(30)27(20)9-10-28/h11,13,16-17,19,22,28H,5-10,12,14H2,1-4H3/t16-,17-,19+,22+,25+,26-/m0/s1.
What are the key properties of (1S,3R,3'S,5'R,6S,7R)-12-(2-hydroxyethyl)-3,3'-dimethyl-5'-(2-methylprop-1-enyl)spiro[12-azatetracyclo[8.5.1.03,7.013,16]hexadeca-10(16),13-diene-6,2'-oxolane]-11,15-dione?
(1S,3R,3'S,5'R,6S,7R)-12-(2-hydroxyethyl)-3,3'-dimethyl-5'-(2-methylprop-1-enyl)spiro[12-azatetracyclo[8.5.1.03,7.013,16]hexadeca-10(16),13-diene-6,2'-oxolane]-11,15-dione has a molecular weight of 425.57 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3'S,5'R,6S,7R)-12-(2-hydroxyethyl)-3,3'-dimethyl-5'-(2-methylprop-1-enyl)spiro[12-azatetracyclo[8.5.1.03,7.013,16]hexadeca-10(16),13-diene-6,2'-oxolane]-11,15-dione is sourced from PubChem (CID 146682160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).