(1S,3R,6S,12S,15E,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one

C24H35NO — CID 25104577

IUPAC(1S,3R,6S,12S,15E,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one
SMILESC=C1C2CCC3[C@]4(CC[C@]5(C)/C(=C\C)C(=O)C[C@@]35C)C[C@]24CC[C@@H]1NC
InChIInChI=1S/C24H35NO/c1-6-16-19(26)13-22(4)20-8-7-17-15(2)18(25-5)9-10-23(17)14-24(20,23)12-11-21(16,22)3/h6,17-18,20,25H,2,7-14H2,1,3-5H3/b16-6-/t17?,18-,20?,21+,22-,23+,24-/m0/s1
InChIKeyRGADTGZXHGYDQJ-OOUPXUOESA-N
MW353.55 g/mol
LogP5.05
Rot. Bonds1

About (1S,3R,6S,12S,15E,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one

(1S,3R,6S,12S,15E,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one (PubChem CID 25104577) has the molecular formula C24H35NO and a molecular weight of 353.55 g/mol. Its IUPAC name is (1S,3R,6S,12S,15E,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one.

Molecular Properties

Compound Name(1S,3R,6S,12S,15E,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one
PubChem CID25104577
Molecular FormulaC24H35NO
Molecular Weight353.55 g/mol
Exact Mass353.27
IUPAC Name(1S,3R,6S,12S,15E,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one
SMILESC=C1C2CCC3[C@]4(CC[C@]5(C)/C(=C\C)C(=O)C[C@@]35C)C[C@]24CC[C@@H]1NC
InChIInChI=1S/C24H35NO/c1-6-16-19(26)13-22(4)20-8-7-17-15(2)18(25-5)9-10-23(17)14-24(20,23)12-11-21(16,22)3/h6,17-18,20,25H,2,7-14H2,1,3-5H3/b16-6-/t17?,18-,20?,21+,22-,23+,24-/m0/s1
InChIKeyRGADTGZXHGYDQJ-OOUPXUOESA-N
XLogP5.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3R,6S,12S,15E,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,12S,15E,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one?
The IUPAC name of (1S,3R,6S,12S,15E,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one (CID 25104577) is (1S,3R,6S,12S,15E,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one.
What is the SMILES notation for (1S,3R,6S,12S,15E,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one?
The canonical SMILES for (1S,3R,6S,12S,15E,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one is C=C1C2CCC3[C@]4(CC[C@]5(C)/C(=C\C)C(=O)C[C@@]35C)C[C@]24CC[C@@H]1NC.
What is the InChIKey of (1S,3R,6S,12S,15E,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one?
The InChIKey is RGADTGZXHGYDQJ-OOUPXUOESA-N. The full InChI is InChI=1S/C24H35NO/c1-6-16-19(26)13-22(4)20-8-7-17-15(2)18(25-5)9-10-23(17)14-24(20,23)12-11-21(16,22)3/h6,17-18,20,25H,2,7-14H2,1,3-5H3/b16-6-/t17?,18-,20?,21+,22-,23+,24-/m0/s1.
What are the key properties of (1S,3R,6S,12S,15E,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one?
(1S,3R,6S,12S,15E,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one has a molecular weight of 353.55 g/mol, XLogP of 5.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,12S,15E,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one is sourced from PubChem (CID 25104577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).