(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-aminoethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine

C21H36N2 — CID 56593862

IUPAC(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-aminoethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESC[C@@H](N)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H36N2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,15-19H,4-11,22-23H2,1-3H3/t13-,15+,16+,17-,18+,19+,20+,21-/m1/s1
InChIKeySAEILLXFGWMNLW-NFJVIFTASA-N
MW316.53 g/mol
LogP4.24
Rot. Bonds1

About (3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-aminoethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine

(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-aminoethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine (PubChem CID 56593862) has the molecular formula C21H36N2 and a molecular weight of 316.53 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-aminoethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine.

Molecular Properties

Compound Name(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-aminoethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
PubChem CID56593862
Molecular FormulaC21H36N2
Molecular Weight316.53 g/mol
Exact Mass316.29
IUPAC Name(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-aminoethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESC[C@@H](N)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H36N2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,15-19H,4-11,22-23H2,1-3H3/t13-,15+,16+,17-,18+,19+,20+,21-/m1/s1
InChIKeySAEILLXFGWMNLW-NFJVIFTASA-N
XLogP4.24
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.53
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-aminoethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-aminoethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-aminoethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine (CID 56593862) is (3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-aminoethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine.
What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-aminoethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The canonical SMILES for (3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-aminoethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine is C[C@@H](N)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-aminoethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The InChIKey is SAEILLXFGWMNLW-NFJVIFTASA-N. The full InChI is InChI=1S/C21H36N2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,15-19H,4-11,22-23H2,1-3H3/t13-,15+,16+,17-,18+,19+,20+,21-/m1/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-aminoethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine?
(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-aminoethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine has a molecular weight of 316.53 g/mol, XLogP of 4.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-aminoethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine is sourced from PubChem (CID 56593862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).