(1S,2S,4S,7S,9R)-6-butoxy-9-[4-(dimethylamino)phenyl]-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one

C31H41NO2 — CID 67832474

IUPAC(1S,2S,4S,7S,9R)-6-butoxy-9-[4-(dimethylamino)phenyl]-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one
SMILESCCCCOC12CC1C[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]12C
InChIInChI=1S/C31H41NO2/c1-5-6-15-34-31-18-22(31)17-28-26-13-9-21-16-24(33)12-14-25(21)29(26)27(19-30(28,31)2)20-7-10-23(11-8-20)32(3)4/h7-8,10-11,16,22,26-28H,5-6,9,12-15,17-19H2,1-4H3/t22?,26-,27+,28-,30-,31?/m0/s1
InChIKeyBCBKXCMDFNBSAU-PZBCJWJRSA-N
MW459.67 g/mol
LogP6.84
Rot. Bonds6

About (1S,2S,4S,7S,9R)-6-butoxy-9-[4-(dimethylamino)phenyl]-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one

(1S,2S,4S,7S,9R)-6-butoxy-9-[4-(dimethylamino)phenyl]-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one (PubChem CID 67832474) has the molecular formula C31H41NO2 and a molecular weight of 459.67 g/mol. Its IUPAC name is (1S,2S,4S,7S,9R)-6-butoxy-9-[4-(dimethylamino)phenyl]-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one.

Molecular Properties

Compound Name(1S,2S,4S,7S,9R)-6-butoxy-9-[4-(dimethylamino)phenyl]-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one
PubChem CID67832474
Molecular FormulaC31H41NO2
Molecular Weight459.67 g/mol
Exact Mass459.31
IUPAC Name(1S,2S,4S,7S,9R)-6-butoxy-9-[4-(dimethylamino)phenyl]-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one
SMILESCCCCOC12CC1C[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]12C
InChIInChI=1S/C31H41NO2/c1-5-6-15-34-31-18-22(31)17-28-26-13-9-21-16-24(33)12-14-25(21)29(26)27(19-30(28,31)2)20-7-10-23(11-8-20)32(3)4/h7-8,10-11,16,22,26-28H,5-6,9,12-15,17-19H2,1-4H3/t22?,26-,27+,28-,30-,31?/m0/s1
InChIKeyBCBKXCMDFNBSAU-PZBCJWJRSA-N
XLogP6.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.67
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,7S,9R)-6-butoxy-9-[4-(dimethylamino)phenyl]-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one?
The IUPAC name of (1S,2S,4S,7S,9R)-6-butoxy-9-[4-(dimethylamino)phenyl]-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one (CID 67832474) is (1S,2S,4S,7S,9R)-6-butoxy-9-[4-(dimethylamino)phenyl]-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one.
What is the SMILES notation for (1S,2S,4S,7S,9R)-6-butoxy-9-[4-(dimethylamino)phenyl]-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one?
The canonical SMILES for (1S,2S,4S,7S,9R)-6-butoxy-9-[4-(dimethylamino)phenyl]-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one is CCCCOC12CC1C[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]12C.
What is the InChIKey of (1S,2S,4S,7S,9R)-6-butoxy-9-[4-(dimethylamino)phenyl]-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one?
The InChIKey is BCBKXCMDFNBSAU-PZBCJWJRSA-N. The full InChI is InChI=1S/C31H41NO2/c1-5-6-15-34-31-18-22(31)17-28-26-13-9-21-16-24(33)12-14-25(21)29(26)27(19-30(28,31)2)20-7-10-23(11-8-20)32(3)4/h7-8,10-11,16,22,26-28H,5-6,9,12-15,17-19H2,1-4H3/t22?,26-,27+,28-,30-,31?/m0/s1.
What are the key properties of (1S,2S,4S,7S,9R)-6-butoxy-9-[4-(dimethylamino)phenyl]-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one?
(1S,2S,4S,7S,9R)-6-butoxy-9-[4-(dimethylamino)phenyl]-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one has a molecular weight of 459.67 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,7S,9R)-6-butoxy-9-[4-(dimethylamino)phenyl]-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one is sourced from PubChem (CID 67832474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).