2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine

C21H35N — CID 70504051

IUPAC2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43C)[C@@H]1CC[C@@H]2CCN
InChIInChI=1S/C21H35N/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h6,16-19H,3-5,7-14,22H2,1-2H3/t16-,17+,18+,19+,20+,21-/m1/s1
InChIKeyXFBLCPVAMXNGKH-SJFWLOONSA-N
MW301.52 g/mol
LogP5.30
Rot. Bonds2

About 2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine

2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine (PubChem CID 70504051) has the molecular formula C21H35N and a molecular weight of 301.52 g/mol. Its IUPAC name is 2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine.

Molecular Properties

Compound Name2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine
PubChem CID70504051
Molecular FormulaC21H35N
Molecular Weight301.52 g/mol
Exact Mass301.28
IUPAC Name2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43C)[C@@H]1CC[C@@H]2CCN
InChIInChI=1S/C21H35N/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h6,16-19H,3-5,7-14,22H2,1-2H3/t16-,17+,18+,19+,20+,21-/m1/s1
InChIKeyXFBLCPVAMXNGKH-SJFWLOONSA-N
XLogP5.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine with MolForge

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Related Compounds

(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine
CID 134145447
Cholesterylamine
CID 91512
(3R,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine
CID 134157035
(3beta,20S)-Pregn-5-ene-3,20-diamine
CID 92198
(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-N,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine
CID 134146816
(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 145970485
(3S,8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 24851190
N~1~-(Cholest-5-en-3beta-yl)ethane-1,2-diamine
CID 24851395
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-amine
CID 57334261
Croomionidine
CID 192462
Androst-5-ene-3-alpha,17-beta-diamine, dihydrochloride
CID 18769
Androsta-3,5-dien-17-amine, (17-beta)-
CID 209137

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine?
The IUPAC name of 2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine (CID 70504051) is 2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine.
What is the SMILES notation for 2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine?
The canonical SMILES for 2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine is C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43C)[C@@H]1CC[C@@H]2CCN.
What is the InChIKey of 2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine?
The InChIKey is XFBLCPVAMXNGKH-SJFWLOONSA-N. The full InChI is InChI=1S/C21H35N/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h6,16-19H,3-5,7-14,22H2,1-2H3/t16-,17+,18+,19+,20+,21-/m1/s1.
What are the key properties of 2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine?
2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine has a molecular weight of 301.52 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine is sourced from PubChem (CID 70504051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).