(10R)-15-(furan-3-yl)-12-hydroxy-13-methoxy-3-pentyl-3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-trien-8-one

C26H31NO4 — CID 88982986

IUPAC(10R)-15-(furan-3-yl)-12-hydroxy-13-methoxy-3-pentyl-3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-trien-8-one
SMILESCCCCCN1CC23C[C@]4(CC(=O)CCC4C12)c1c(O)c(OC)cc(-c2ccoc2)c13
InChIInChI=1S/C26H31NO4/c1-3-4-5-9-27-15-26-14-25(12-17(28)6-7-19(25)24(26)27)22-21(26)18(16-8-10-31-13-16)11-20(30-2)23(22)29/h8,10-11,13,19,24,29H,3-7,9,12,14-15H2,1-2H3/t19?,24?,25-,26?/m0/s1
InChIKeyKHPLOWRGLNLTST-PKTKUSJYSA-N
MW421.54 g/mol
LogP4.80
Rot. Bonds6

About (10R)-15-(furan-3-yl)-12-hydroxy-13-methoxy-3-pentyl-3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-trien-8-one

(10R)-15-(furan-3-yl)-12-hydroxy-13-methoxy-3-pentyl-3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-trien-8-one (PubChem CID 88982986) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is (10R)-15-(furan-3-yl)-12-hydroxy-13-methoxy-3-pentyl-3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-trien-8-one.

Molecular Properties

Compound Name(10R)-15-(furan-3-yl)-12-hydroxy-13-methoxy-3-pentyl-3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-trien-8-one
PubChem CID88982986
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name(10R)-15-(furan-3-yl)-12-hydroxy-13-methoxy-3-pentyl-3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-trien-8-one
SMILESCCCCCN1CC23C[C@]4(CC(=O)CCC4C12)c1c(O)c(OC)cc(-c2ccoc2)c13
InChIInChI=1S/C26H31NO4/c1-3-4-5-9-27-15-26-14-25(12-17(28)6-7-19(25)24(26)27)22-21(26)18(16-8-10-31-13-16)11-20(30-2)23(22)29/h8,10-11,13,19,24,29H,3-7,9,12,14-15H2,1-2H3/t19?,24?,25-,26?/m0/s1
InChIKeyKHPLOWRGLNLTST-PKTKUSJYSA-N
XLogP4.80
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (10R)-15-(furan-3-yl)-12-hydroxy-13-methoxy-3-pentyl-3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R)-15-(furan-3-yl)-12-hydroxy-13-methoxy-3-pentyl-3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-trien-8-one?
The IUPAC name of (10R)-15-(furan-3-yl)-12-hydroxy-13-methoxy-3-pentyl-3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-trien-8-one (CID 88982986) is (10R)-15-(furan-3-yl)-12-hydroxy-13-methoxy-3-pentyl-3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-trien-8-one.
What is the SMILES notation for (10R)-15-(furan-3-yl)-12-hydroxy-13-methoxy-3-pentyl-3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-trien-8-one?
The canonical SMILES for (10R)-15-(furan-3-yl)-12-hydroxy-13-methoxy-3-pentyl-3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-trien-8-one is CCCCCN1CC23C[C@]4(CC(=O)CCC4C12)c1c(O)c(OC)cc(-c2ccoc2)c13.
What is the InChIKey of (10R)-15-(furan-3-yl)-12-hydroxy-13-methoxy-3-pentyl-3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-trien-8-one?
The InChIKey is KHPLOWRGLNLTST-PKTKUSJYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-3-4-5-9-27-15-26-14-25(12-17(28)6-7-19(25)24(26)27)22-21(26)18(16-8-10-31-13-16)11-20(30-2)23(22)29/h8,10-11,13,19,24,29H,3-7,9,12,14-15H2,1-2H3/t19?,24?,25-,26?/m0/s1.
What are the key properties of (10R)-15-(furan-3-yl)-12-hydroxy-13-methoxy-3-pentyl-3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-trien-8-one?
(10R)-15-(furan-3-yl)-12-hydroxy-13-methoxy-3-pentyl-3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-trien-8-one has a molecular weight of 421.54 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-15-(furan-3-yl)-12-hydroxy-13-methoxy-3-pentyl-3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-trien-8-one is sourced from PubChem (CID 88982986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).