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

C21H37N — CID 22214754

IUPAC(8S,9S,10S,13S,14S)-N-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C21H37N/c1-4-22-16-9-13-21(3)15(14-16)7-8-17-18-6-5-11-20(18,2)12-10-19(17)21/h15-19,22H,4-14H2,1-3H3/t15?,16?,17-,18-,19-,20-,21-/m0/s1
InChIKeyVKCSCBLLDLDEKX-HJWCARMUSA-N
MW303.53 g/mol
LogP5.40
Rot. Bonds2

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

(8S,9S,10S,13S,14S)-N-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine (PubChem CID 22214754) has the molecular formula C21H37N and a molecular weight of 303.53 g/mol. Its IUPAC name is (8S,9S,10S,13S,14S)-N-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine.

Molecular Properties

Compound Name(8S,9S,10S,13S,14S)-N-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
PubChem CID22214754
Molecular FormulaC21H37N
Molecular Weight303.53 g/mol
Exact Mass303.29
IUPAC Name(8S,9S,10S,13S,14S)-N-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C21H37N/c1-4-22-16-9-13-21(3)15(14-16)7-8-17-18-6-5-11-20(18,2)12-10-19(17)21/h15-19,22H,4-14H2,1-3H3/t15?,16?,17-,18-,19-,20-,21-/m0/s1
InChIKeyVKCSCBLLDLDEKX-HJWCARMUSA-N
XLogP5.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.53
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Related Compounds

3-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 123606808
3-[[(3R,5R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoic acid
CID 171358082
(5S,9S,14S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 144770420
(5S,8R,10R,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 90350243
(3R,5R,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11877123
[(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]methanol
CID 174877315
(3S,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine;hydrochloride
CID 86582927
(3R,5S,8S,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 69245818
(3R,8R,9S,10S,13S,14S,16R,17E)-3-(ethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol
CID 134139794
(5R,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 638018
(5S,8R,9R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 124896388
(8S,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57064082

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13S,14S)-N-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The IUPAC name of (8S,9S,10S,13S,14S)-N-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine (CID 22214754) is (8S,9S,10S,13S,14S)-N-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine.
What is the SMILES notation for (8S,9S,10S,13S,14S)-N-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The canonical SMILES for (8S,9S,10S,13S,14S)-N-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine is CCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (8S,9S,10S,13S,14S)-N-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The InChIKey is VKCSCBLLDLDEKX-HJWCARMUSA-N. The full InChI is InChI=1S/C21H37N/c1-4-22-16-9-13-21(3)15(14-16)7-8-17-18-6-5-11-20(18,2)12-10-19(17)21/h15-19,22H,4-14H2,1-3H3/t15?,16?,17-,18-,19-,20-,21-/m0/s1.
What are the key properties of (8S,9S,10S,13S,14S)-N-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine?
(8S,9S,10S,13S,14S)-N-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine has a molecular weight of 303.53 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13S,14S)-N-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine is sourced from PubChem (CID 22214754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).