(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diamine

C21H38N2 — CID 91395456

IUPAC(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diamine
SMILESCC[C@H]1CC[C@H]2[C@@H]3CCC4CC(N)(N)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H38N2/c1-4-14-6-8-17-16-7-5-15-13-21(22,23)12-11-20(15,3)18(16)9-10-19(14,17)2/h14-18H,4-13,22-23H2,1-3H3/t14-,15?,16-,17-,18-,19+,20-/m0/s1
InChIKeyDYBYDTXDJUEAIG-CIQUAOMQSA-N
MW318.55 g/mol
LogP4.67
Rot. Bonds1

About (8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diamine

(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diamine (PubChem CID 91395456) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is (8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diamine.

Molecular Properties

Compound Name(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diamine
PubChem CID91395456
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC Name(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diamine
SMILESCC[C@H]1CC[C@H]2[C@@H]3CCC4CC(N)(N)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H38N2/c1-4-14-6-8-17-16-7-5-15-13-21(22,23)12-11-20(15,3)18(16)9-10-19(14,17)2/h14-18H,4-13,22-23H2,1-3H3/t14-,15?,16-,17-,18-,19+,20-/m0/s1
InChIKeyDYBYDTXDJUEAIG-CIQUAOMQSA-N
XLogP4.67
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.55
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diamine with MolForge

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Related Compounds

(13R)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanamine
CID 143162291
(8S,9R,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 173313669
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydrate
CID 174872593
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 57274576
(3S,10S,13R,17S)-17-ethyl-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 11630869
(3R,5S,8S,9R,10S,13R,14R,17R)-17-ethyl-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 125027754
(3S,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,3-diol
CID 68519842
(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 18391397
[(3R,5R,10S,13R,17S)-17-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]oxy-trimethylsilane
CID 91750607
(3S,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide
CID 54399102
(10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11522322
acetic acid;(3R,8S,9S,10S,13R,14S,17S)-17-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 21128473

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diamine?
The IUPAC name of (8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diamine (CID 91395456) is (8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diamine.
What is the SMILES notation for (8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diamine?
The canonical SMILES for (8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diamine is CC[C@H]1CC[C@H]2[C@@H]3CCC4CC(N)(N)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diamine?
The InChIKey is DYBYDTXDJUEAIG-CIQUAOMQSA-N. The full InChI is InChI=1S/C21H38N2/c1-4-14-6-8-17-16-7-5-15-13-21(22,23)12-11-20(15,3)18(16)9-10-19(14,17)2/h14-18H,4-13,22-23H2,1-3H3/t14-,15?,16-,17-,18-,19+,20-/m0/s1.
What are the key properties of (8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diamine?
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diamine has a molecular weight of 318.55 g/mol, XLogP of 4.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diamine is sourced from PubChem (CID 91395456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).