3-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylpropanamide

C22H31NO3 — CID 53317160

IUPAC3-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylpropanamide
SMILESCNC(=O)CC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12
InChIInChI=1S/C22H31NO3/c1-22-12-14(4-10-20(26)23-2)21-16-7-5-15(24)11-13(16)3-6-17(21)18(22)8-9-19(22)25/h5,7,11,14,17-19,21,24-25H,3-4,6,8-10,12H2,1-2H3,(H,23,26)/t14-,17-,18-,19-,21+,22-/m0/s1
InChIKeyBYUQVYKTTSKXNL-GAWRCDSNSA-N
MW357.49 g/mol
LogP3.36
Rot. Bonds3

About 3-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylpropanamide

3-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylpropanamide (PubChem CID 53317160) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 3-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylpropanamide
PubChem CID53317160
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name3-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylpropanamide
SMILESCNC(=O)CC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12
InChIInChI=1S/C22H31NO3/c1-22-12-14(4-10-20(26)23-2)21-16-7-5-15(24)11-13(16)3-6-17(21)18(22)8-9-19(22)25/h5,7,11,14,17-19,21,24-25H,3-4,6,8-10,12H2,1-2H3,(H,23,26)/t14-,17-,18-,19-,21+,22-/m0/s1
InChIKeyBYUQVYKTTSKXNL-GAWRCDSNSA-N
XLogP3.36
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylpropanamide?
The IUPAC name of 3-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylpropanamide (CID 53317160) is 3-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylpropanamide?
The canonical SMILES for 3-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylpropanamide is CNC(=O)CC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12.
What is the InChIKey of 3-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylpropanamide?
The InChIKey is BYUQVYKTTSKXNL-GAWRCDSNSA-N. The full InChI is InChI=1S/C22H31NO3/c1-22-12-14(4-10-20(26)23-2)21-16-7-5-15(24)11-13(16)3-6-17(21)18(22)8-9-19(22)25/h5,7,11,14,17-19,21,24-25H,3-4,6,8-10,12H2,1-2H3,(H,23,26)/t14-,17-,18-,19-,21+,22-/m0/s1.
What are the key properties of 3-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylpropanamide?
3-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylpropanamide has a molecular weight of 357.49 g/mol, XLogP of 3.36, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylpropanamide is sourced from PubChem (CID 53317160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).