(1R,3E,5S,10R)-5-hydroxy-15-[2-(1H-indol-3-yl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one

C30H38N2O2 — CID 24762991

IUPAC(1R,3E,5S,10R)-5-hydroxy-15-[2-(1H-indol-3-yl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
SMILESC=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C/[C@@H](O)C1)N(CCc1c[nH]c4ccccc14)C3=O)C2(C)C
InChIInChI=1S/C30H38N2O2/c1-19-9-10-22-11-12-25-28(30(22,3)4)27(17-20(2)16-23(33)15-19)32(29(25)34)14-13-21-18-31-26-8-6-5-7-24(21)26/h5-8,16,18,22-23,27,31,33H,1,9-15,17H2,2-4H3/b20-16+/t22-,23+,27-/m1/s1
InChIKeyABTDHHPHHKFQBT-USINTNLNSA-N
MW458.65 g/mol
LogP6.09
Rot. Bonds3

About (1R,3E,5S,10R)-5-hydroxy-15-[2-(1H-indol-3-yl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one

(1R,3E,5S,10R)-5-hydroxy-15-[2-(1H-indol-3-yl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one (PubChem CID 24762991) has the molecular formula C30H38N2O2 and a molecular weight of 458.65 g/mol. Its IUPAC name is (1R,3E,5S,10R)-5-hydroxy-15-[2-(1H-indol-3-yl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one.

Molecular Properties

Compound Name(1R,3E,5S,10R)-5-hydroxy-15-[2-(1H-indol-3-yl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
PubChem CID24762991
Molecular FormulaC30H38N2O2
Molecular Weight458.65 g/mol
Exact Mass458.29
IUPAC Name(1R,3E,5S,10R)-5-hydroxy-15-[2-(1H-indol-3-yl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
SMILESC=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C/[C@@H](O)C1)N(CCc1c[nH]c4ccccc14)C3=O)C2(C)C
InChIInChI=1S/C30H38N2O2/c1-19-9-10-22-11-12-25-28(30(22,3)4)27(17-20(2)16-23(33)15-19)32(29(25)34)14-13-21-18-31-26-8-6-5-7-24(21)26/h5-8,16,18,22-23,27,31,33H,1,9-15,17H2,2-4H3/b20-16+/t22-,23+,27-/m1/s1
InChIKeyABTDHHPHHKFQBT-USINTNLNSA-N
XLogP6.09
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3E,5S,10R)-5-hydroxy-15-[2-(1H-indol-3-yl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3E,5S,10R)-5-hydroxy-15-[2-(1H-indol-3-yl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one?
The IUPAC name of (1R,3E,5S,10R)-5-hydroxy-15-[2-(1H-indol-3-yl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one (CID 24762991) is (1R,3E,5S,10R)-5-hydroxy-15-[2-(1H-indol-3-yl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one.
What is the SMILES notation for (1R,3E,5S,10R)-5-hydroxy-15-[2-(1H-indol-3-yl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one?
The canonical SMILES for (1R,3E,5S,10R)-5-hydroxy-15-[2-(1H-indol-3-yl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one is C=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C/[C@@H](O)C1)N(CCc1c[nH]c4ccccc14)C3=O)C2(C)C.
What is the InChIKey of (1R,3E,5S,10R)-5-hydroxy-15-[2-(1H-indol-3-yl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one?
The InChIKey is ABTDHHPHHKFQBT-USINTNLNSA-N. The full InChI is InChI=1S/C30H38N2O2/c1-19-9-10-22-11-12-25-28(30(22,3)4)27(17-20(2)16-23(33)15-19)32(29(25)34)14-13-21-18-31-26-8-6-5-7-24(21)26/h5-8,16,18,22-23,27,31,33H,1,9-15,17H2,2-4H3/b20-16+/t22-,23+,27-/m1/s1.
What are the key properties of (1R,3E,5S,10R)-5-hydroxy-15-[2-(1H-indol-3-yl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one?
(1R,3E,5S,10R)-5-hydroxy-15-[2-(1H-indol-3-yl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one has a molecular weight of 458.65 g/mol, XLogP of 6.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,5S,10R)-5-hydroxy-15-[2-(1H-indol-3-yl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one is sourced from PubChem (CID 24762991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).