(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(N-methylanilino)ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C28H43NO — CID 146628122

IUPAC(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(N-methylanilino)ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C)N(C)c1ccccc1
InChIInChI=1S/C28H43NO/c1-19(29(4)21-8-6-5-7-9-21)25-12-13-26-24-11-10-20-18-27(2,30)16-14-22(20)23(24)15-17-28(25,26)3/h5-9,19-20,22-26,30H,10-18H2,1-4H3/t19-,20+,22-,23+,24+,25+,26-,27+,28+/m0/s1
InChIKeyVWVMGDBEHUCXBL-TXRRHYOLSA-N
MW409.66 g/mol
LogP6.53
Rot. Bonds3

About (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(N-methylanilino)ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(N-methylanilino)ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 146628122) has the molecular formula C28H43NO and a molecular weight of 409.66 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(N-methylanilino)ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(N-methylanilino)ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID146628122
Molecular FormulaC28H43NO
Molecular Weight409.66 g/mol
Exact Mass409.33
IUPAC Name(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(N-methylanilino)ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C)N(C)c1ccccc1
InChIInChI=1S/C28H43NO/c1-19(29(4)21-8-6-5-7-9-21)25-12-13-26-24-11-10-20-18-27(2,30)16-14-22(20)23(24)15-17-28(25,26)3/h5-9,19-20,22-26,30H,10-18H2,1-4H3/t19-,20+,22-,23+,24+,25+,26-,27+,28+/m0/s1
InChIKeyVWVMGDBEHUCXBL-TXRRHYOLSA-N
XLogP6.53
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(N-methylanilino)ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(N-methylanilino)ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(N-methylanilino)ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 146628122) is (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(N-methylanilino)ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(N-methylanilino)ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(N-methylanilino)ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C)N(C)c1ccccc1.
What is the InChIKey of (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(N-methylanilino)ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is VWVMGDBEHUCXBL-TXRRHYOLSA-N. The full InChI is InChI=1S/C28H43NO/c1-19(29(4)21-8-6-5-7-9-21)25-12-13-26-24-11-10-20-18-27(2,30)16-14-22(20)23(24)15-17-28(25,26)3/h5-9,19-20,22-26,30H,10-18H2,1-4H3/t19-,20+,22-,23+,24+,25+,26-,27+,28+/m0/s1.
What are the key properties of (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(N-methylanilino)ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(N-methylanilino)ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 409.66 g/mol, XLogP of 6.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(N-methylanilino)ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 146628122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).