(8R,9S,13S,14S,17S)-3-(dimethylamino)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C21H31NO2 — CID 46882825

IUPAC(8R,9S,13S,14S,17S)-3-(dimethylamino)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCOc1cc2c(cc1N(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C21H31NO2/c1-21-10-9-14-15(17(21)7-8-20(21)23)6-5-13-11-18(22(2)3)19(24-4)12-16(13)14/h11-12,14-15,17,20,23H,5-10H2,1-4H3/t14-,15+,17-,20-,21-/m0/s1
InChIKeyNGERUYICTDGTQV-PVHGPHFFSA-N
MW329.48 g/mol
LogP3.98
Rot. Bonds2

About (8R,9S,13S,14S,17S)-3-(dimethylamino)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(8R,9S,13S,14S,17S)-3-(dimethylamino)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 46882825) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-3-(dimethylamino)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-3-(dimethylamino)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID46882825
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name(8R,9S,13S,14S,17S)-3-(dimethylamino)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCOc1cc2c(cc1N(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C21H31NO2/c1-21-10-9-14-15(17(21)7-8-20(21)23)6-5-13-11-18(22(2)3)19(24-4)12-16(13)14/h11-12,14-15,17,20,23H,5-10H2,1-4H3/t14-,15+,17-,20-,21-/m0/s1
InChIKeyNGERUYICTDGTQV-PVHGPHFFSA-N
XLogP3.98
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S,17S)-3-(dimethylamino)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-3-(dimethylamino)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,13S,14S,17S)-3-(dimethylamino)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 46882825) is (8R,9S,13S,14S,17S)-3-(dimethylamino)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,13S,14S,17S)-3-(dimethylamino)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,13S,14S,17S)-3-(dimethylamino)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is COc1cc2c(cc1N(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (8R,9S,13S,14S,17S)-3-(dimethylamino)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is NGERUYICTDGTQV-PVHGPHFFSA-N. The full InChI is InChI=1S/C21H31NO2/c1-21-10-9-14-15(17(21)7-8-20(21)23)6-5-13-11-18(22(2)3)19(24-4)12-16(13)14/h11-12,14-15,17,20,23H,5-10H2,1-4H3/t14-,15+,17-,20-,21-/m0/s1.
What are the key properties of (8R,9S,13S,14S,17S)-3-(dimethylamino)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
(8R,9S,13S,14S,17S)-3-(dimethylamino)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 329.48 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-3-(dimethylamino)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 46882825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).