[(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate

C22H34O2 — CID 154478934

IUPAC[(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1=CC[C@H]2C(CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@@H]32)C1
InChIInChI=1S/C22H34O2/c1-14(2)21(23)24-16-7-9-17-15(13-16)6-8-19-18(17)10-12-22(3)11-4-5-20(19)22/h7,14-15,17-20H,4-6,8-13H2,1-3H3/t15?,17-,18+,19+,20-,22-/m0/s1
InChIKeyHXKVMLKAQPRHSC-FXKFIDAZSA-N
MW330.51 g/mol
LogP5.72
Rot. Bonds2

About [(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate

[(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate (PubChem CID 154478934) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is [(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate
PubChem CID154478934
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name[(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1=CC[C@H]2C(CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@@H]32)C1
InChIInChI=1S/C22H34O2/c1-14(2)21(23)24-16-7-9-17-15(13-16)6-8-19-18(17)10-12-22(3)11-4-5-20(19)22/h7,14-15,17-20H,4-6,8-13H2,1-3H3/t15?,17-,18+,19+,20-,22-/m0/s1
InChIKeyHXKVMLKAQPRHSC-FXKFIDAZSA-N
XLogP5.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate?
The IUPAC name of [(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate (CID 154478934) is [(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate?
The canonical SMILES for [(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate is CC(C)C(=O)OC1=CC[C@H]2C(CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@@H]32)C1.
What is the InChIKey of [(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate?
The InChIKey is HXKVMLKAQPRHSC-FXKFIDAZSA-N. The full InChI is InChI=1S/C22H34O2/c1-14(2)21(23)24-16-7-9-17-15(13-16)6-8-19-18(17)10-12-22(3)11-4-5-20(19)22/h7,14-15,17-20H,4-6,8-13H2,1-3H3/t15?,17-,18+,19+,20-,22-/m0/s1.
What are the key properties of [(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate?
[(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate has a molecular weight of 330.51 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate is sourced from PubChem (CID 154478934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).