ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene

C23H36 — CID 142141832

IUPACethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene
SMILESCC.C[C@]12CCCCCC[C@@H]1[C@H]1CCc3ccccc3[C@@H]1CC2
InChIInChI=1S/C21H30.C2H6/c1-21-14-7-3-2-4-10-20(21)19-12-11-16-8-5-6-9-17(16)18(19)13-15-21;1-2/h5-6,8-9,18-20H,2-4,7,10-15H2,1H3;1-2H3/t18-,19-,20+,21+;/m0./s1
InChIKeyMBAKLTADKMCVMO-HRVFFBEBSA-N
MW312.54 g/mol
LogP7.13
Rot. Bonds

About ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene

ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene (PubChem CID 142141832) has the molecular formula C23H36 and a molecular weight of 312.54 g/mol. Its IUPAC name is ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene.

Molecular Properties

Compound Nameethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene
PubChem CID142141832
Molecular FormulaC23H36
Molecular Weight312.54 g/mol
Exact Mass312.28
IUPAC Nameethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene
SMILESCC.C[C@]12CCCCCC[C@@H]1[C@H]1CCc3ccccc3[C@@H]1CC2
InChIInChI=1S/C21H30.C2H6/c1-21-14-7-3-2-4-10-20(21)19-12-11-16-8-5-6-9-17(16)18(19)13-15-21;1-2/h5-6,8-9,18-20H,2-4,7,10-15H2,1H3;1-2H3/t18-,19-,20+,21+;/m0./s1
InChIKeyMBAKLTADKMCVMO-HRVFFBEBSA-N
XLogP7.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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(4aS,4bS,10bS,12aS)-9-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene
CID 173075604
(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine
CID 54057772
actinium;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 22950890
(8S,9S,13S,14S)-2-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 54530178
(8S,9S,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 14055916
(8R,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene
CID 22845114
(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 101173762
13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
CID 22596813
[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 101456305
trimethyl-[[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]silane
CID 22296261
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CID 168918043

Frequently Asked Questions

What is the IUPAC name of ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene?
The IUPAC name of ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene (CID 142141832) is ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene.
What is the SMILES notation for ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene?
The canonical SMILES for ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene is CC.C[C@]12CCCCCC[C@@H]1[C@H]1CCc3ccccc3[C@@H]1CC2.
What is the InChIKey of ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene?
The InChIKey is MBAKLTADKMCVMO-HRVFFBEBSA-N. The full InChI is InChI=1S/C21H30.C2H6/c1-21-14-7-3-2-4-10-20(21)19-12-11-16-8-5-6-9-17(16)18(19)13-15-21;1-2/h5-6,8-9,18-20H,2-4,7,10-15H2,1H3;1-2H3/t18-,19-,20+,21+;/m0./s1.
What are the key properties of ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene?
ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene has a molecular weight of 312.54 g/mol, XLogP of 7.13, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene is sourced from PubChem (CID 142141832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).