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

C27H48N2 — CID 162984697

IUPAC(3R,5S,8R,9S,10S,13S,14R,17S)-N,N,10,13-tetramethyl-17-[(1S)-1-[methyl(prop-1-en-2-yl)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESC=C(C)N(C)[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C27H48N2/c1-18(2)29(8)19(3)23-11-12-24-22-10-9-20-17-21(28(6)7)13-15-26(20,4)25(22)14-16-27(23,24)5/h19-25H,1,9-17H2,2-8H3/t19-,20-,21+,22-,23+,24+,25-,26-,27+/m0/s1
InChIKeyMGPHSIOKSASPFS-GDNLIODWSA-N
MW400.70 g/mol
LogP6.43
Rot. Bonds4

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

(3R,5S,8R,9S,10S,13S,14R,17S)-N,N,10,13-tetramethyl-17-[(1S)-1-[methyl(prop-1-en-2-yl)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine (PubChem CID 162984697) has the molecular formula C27H48N2 and a molecular weight of 400.70 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14R,17S)-N,N,10,13-tetramethyl-17-[(1S)-1-[methyl(prop-1-en-2-yl)amino]ethyl]-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(3R,5S,8R,9S,10S,13S,14R,17S)-N,N,10,13-tetramethyl-17-[(1S)-1-[methyl(prop-1-en-2-yl)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
PubChem CID162984697
Molecular FormulaC27H48N2
Molecular Weight400.70 g/mol
Exact Mass400.38
IUPAC Name(3R,5S,8R,9S,10S,13S,14R,17S)-N,N,10,13-tetramethyl-17-[(1S)-1-[methyl(prop-1-en-2-yl)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESC=C(C)N(C)[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C27H48N2/c1-18(2)29(8)19(3)23-11-12-24-22-10-9-20-17-21(28(6)7)13-15-26(20,4)25(22)14-16-27(23,24)5/h19-25H,1,9-17H2,2-8H3/t19-,20-,21+,22-,23+,24+,25-,26-,27+/m0/s1
InChIKeyMGPHSIOKSASPFS-GDNLIODWSA-N
XLogP6.43
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.70
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,5S,8R,9S,10S,13S,14R,17S)-N,N,10,13-tetramethyl-17-[(1S)-1-[methyl(prop-1-en-2-yl)amino]ethyl]-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

(1S)-1-[(3S,5S,10S,13S,17S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 58592184
(3S,8R,10S,13S,14S)-N,N,10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-amine
CID 156624792
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-N-(3-phenylpropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 10457807
[(3R,5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(1R)-1-[methyl(nitroso)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029674
(5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-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 57287852
(5R,17S)-17-(1-hydroxyethyl)-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 130253955
(3R,8S,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-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 68570485
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-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 6452480
(3S,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-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 11887014
N-[17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
CID 78092329
(E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
CID 14734741
N-[(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylprop-2-enamide
CID 134245031

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14R,17S)-N,N,10,13-tetramethyl-17-[(1S)-1-[methyl(prop-1-en-2-yl)amino]ethyl]-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 (3R,5S,8R,9S,10S,13S,14R,17S)-N,N,10,13-tetramethyl-17-[(1S)-1-[methyl(prop-1-en-2-yl)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine (CID 162984697) is (3R,5S,8R,9S,10S,13S,14R,17S)-N,N,10,13-tetramethyl-17-[(1S)-1-[methyl(prop-1-en-2-yl)amino]ethyl]-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 (3R,5S,8R,9S,10S,13S,14R,17S)-N,N,10,13-tetramethyl-17-[(1S)-1-[methyl(prop-1-en-2-yl)amino]ethyl]-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 (3R,5S,8R,9S,10S,13S,14R,17S)-N,N,10,13-tetramethyl-17-[(1S)-1-[methyl(prop-1-en-2-yl)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine is C=C(C)N(C)[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (3R,5S,8R,9S,10S,13S,14R,17S)-N,N,10,13-tetramethyl-17-[(1S)-1-[methyl(prop-1-en-2-yl)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The InChIKey is MGPHSIOKSASPFS-GDNLIODWSA-N. The full InChI is InChI=1S/C27H48N2/c1-18(2)29(8)19(3)23-11-12-24-22-10-9-20-17-21(28(6)7)13-15-26(20,4)25(22)14-16-27(23,24)5/h19-25H,1,9-17H2,2-8H3/t19-,20-,21+,22-,23+,24+,25-,26-,27+/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14R,17S)-N,N,10,13-tetramethyl-17-[(1S)-1-[methyl(prop-1-en-2-yl)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine?
(3R,5S,8R,9S,10S,13S,14R,17S)-N,N,10,13-tetramethyl-17-[(1S)-1-[methyl(prop-1-en-2-yl)amino]ethyl]-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 400.70 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,13S,14R,17S)-N,N,10,13-tetramethyl-17-[(1S)-1-[methyl(prop-1-en-2-yl)amino]ethyl]-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 162984697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).