(1S,2R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-9-methylidenepentacyclo[9.7.0.02,8.03,5.012,16]octadec-3(5)-ene

C23H34 — CID 173405008

IUPAC(1S,2R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-9-methylidenepentacyclo[9.7.0.02,8.03,5.012,16]octadec-3(5)-ene
SMILESC=C1C[C@H]2[C@@H]3CC[C@H](CC)[C@@]3(C)CC[C@@H]2[C@@]2(C)C3=C(CCC12)C3
InChIInChI=1S/C23H34/c1-5-16-7-9-19-17-12-14(2)18-8-6-15-13-21(15)23(18,4)20(17)10-11-22(16,19)3/h16-20H,2,5-13H2,1,3-4H3/t16-,17-,18?,19-,20-,22+,23-/m0/s1
InChIKeyHNZWSJHIRXBAMB-DWRCGWMVSA-N
MW310.53 g/mol
LogP6.53
Rot. Bonds1

About (1S,2R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-9-methylidenepentacyclo[9.7.0.02,8.03,5.012,16]octadec-3(5)-ene

(1S,2R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-9-methylidenepentacyclo[9.7.0.02,8.03,5.012,16]octadec-3(5)-ene (PubChem CID 173405008) has the molecular formula C23H34 and a molecular weight of 310.53 g/mol. Its IUPAC name is (1S,2R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-9-methylidenepentacyclo[9.7.0.02,8.03,5.012,16]octadec-3(5)-ene.

Molecular Properties

Compound Name(1S,2R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-9-methylidenepentacyclo[9.7.0.02,8.03,5.012,16]octadec-3(5)-ene
PubChem CID173405008
Molecular FormulaC23H34
Molecular Weight310.53 g/mol
Exact Mass310.27
IUPAC Name(1S,2R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-9-methylidenepentacyclo[9.7.0.02,8.03,5.012,16]octadec-3(5)-ene
SMILESC=C1C[C@H]2[C@@H]3CC[C@H](CC)[C@@]3(C)CC[C@@H]2[C@@]2(C)C3=C(CCC12)C3
InChIInChI=1S/C23H34/c1-5-16-7-9-19-17-12-14(2)18-8-6-15-13-21(15)23(18,4)20(17)10-11-22(16,19)3/h16-20H,2,5-13H2,1,3-4H3/t16-,17-,18?,19-,20-,22+,23-/m0/s1
InChIKeyHNZWSJHIRXBAMB-DWRCGWMVSA-N
XLogP6.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.53
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,2R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-9-methylidenepentacyclo[9.7.0.02,8.03,5.012,16]octadec-3(5)-ene with MolForge

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Related Compounds

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CID 144867285
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(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2-methylidene-1,3,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
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(8S,9S,10R,13R,14S,17S)-17-ethyl-1,2,2-trihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-9-methylidenepentacyclo[9.7.0.02,8.03,5.012,16]octadec-3(5)-ene?
The IUPAC name of (1S,2R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-9-methylidenepentacyclo[9.7.0.02,8.03,5.012,16]octadec-3(5)-ene (CID 173405008) is (1S,2R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-9-methylidenepentacyclo[9.7.0.02,8.03,5.012,16]octadec-3(5)-ene.
What is the SMILES notation for (1S,2R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-9-methylidenepentacyclo[9.7.0.02,8.03,5.012,16]octadec-3(5)-ene?
The canonical SMILES for (1S,2R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-9-methylidenepentacyclo[9.7.0.02,8.03,5.012,16]octadec-3(5)-ene is C=C1C[C@H]2[C@@H]3CC[C@H](CC)[C@@]3(C)CC[C@@H]2[C@@]2(C)C3=C(CCC12)C3.
What is the InChIKey of (1S,2R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-9-methylidenepentacyclo[9.7.0.02,8.03,5.012,16]octadec-3(5)-ene?
The InChIKey is HNZWSJHIRXBAMB-DWRCGWMVSA-N. The full InChI is InChI=1S/C23H34/c1-5-16-7-9-19-17-12-14(2)18-8-6-15-13-21(15)23(18,4)20(17)10-11-22(16,19)3/h16-20H,2,5-13H2,1,3-4H3/t16-,17-,18?,19-,20-,22+,23-/m0/s1.
What are the key properties of (1S,2R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-9-methylidenepentacyclo[9.7.0.02,8.03,5.012,16]octadec-3(5)-ene?
(1S,2R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-9-methylidenepentacyclo[9.7.0.02,8.03,5.012,16]octadec-3(5)-ene has a molecular weight of 310.53 g/mol, XLogP of 6.53, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-9-methylidenepentacyclo[9.7.0.02,8.03,5.012,16]octadec-3(5)-ene is sourced from PubChem (CID 173405008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).