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

C21H37NO2 — CID 157351276

IUPAC(3S,6R,10R,13R,17S)-3-amino-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol
SMILESCC[C@H]1CCC2C3C(O)[C@H](O)C4C[C@@H](N)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C21H37NO2/c1-4-12-5-6-14-17-15(8-10-20(12,14)2)21(3)9-7-13(22)11-16(21)18(23)19(17)24/h12-19,23-24H,4-11,22H2,1-3H3/t12-,13-,14?,15?,16?,17?,18+,19?,20+,21+/m0/s1
InChIKeyKLKRFIIAKYJCPO-FXUIYEGASA-N
MW335.53 g/mol
LogP3.32
Rot. Bonds1

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

(3S,6R,10R,13R,17S)-3-amino-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol (PubChem CID 157351276) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is (3S,6R,10R,13R,17S)-3-amino-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol.

Molecular Properties

Compound Name(3S,6R,10R,13R,17S)-3-amino-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol
PubChem CID157351276
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC Name(3S,6R,10R,13R,17S)-3-amino-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol
SMILESCC[C@H]1CCC2C3C(O)[C@H](O)C4C[C@@H](N)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C21H37NO2/c1-4-12-5-6-14-17-15(8-10-20(12,14)2)21(3)9-7-13(22)11-16(21)18(23)19(17)24/h12-19,23-24H,4-11,22H2,1-3H3/t12-,13-,14?,15?,16?,17?,18+,19?,20+,21+/m0/s1
InChIKeyKLKRFIIAKYJCPO-FXUIYEGASA-N
XLogP3.32
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.53
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3R,6R,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol
CID 142094530
(3R,6R,7R,10R,13S,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;hydrochloride
CID 162314369
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
(3R,6R,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7,17-tetrol
CID 161393007
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-6,7-diol
CID 70615630
(3R,6R,7S,10R,13S)-17-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
CID 167134880
(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
4-[(3R,7S,10R,13R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 143549537
4-[(6R,7R,9S)-6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 142492674
4-(6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid
CID 144848710
(3S,5R,7S,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,17-diol
CID 68999577

Frequently Asked Questions

What is the IUPAC name of (3S,6R,10R,13R,17S)-3-amino-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol?
The IUPAC name of (3S,6R,10R,13R,17S)-3-amino-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol (CID 157351276) is (3S,6R,10R,13R,17S)-3-amino-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol.
What is the SMILES notation for (3S,6R,10R,13R,17S)-3-amino-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol?
The canonical SMILES for (3S,6R,10R,13R,17S)-3-amino-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol is CC[C@H]1CCC2C3C(O)[C@H](O)C4C[C@@H](N)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (3S,6R,10R,13R,17S)-3-amino-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol?
The InChIKey is KLKRFIIAKYJCPO-FXUIYEGASA-N. The full InChI is InChI=1S/C21H37NO2/c1-4-12-5-6-14-17-15(8-10-20(12,14)2)21(3)9-7-13(22)11-16(21)18(23)19(17)24/h12-19,23-24H,4-11,22H2,1-3H3/t12-,13-,14?,15?,16?,17?,18+,19?,20+,21+/m0/s1.
What are the key properties of (3S,6R,10R,13R,17S)-3-amino-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol?
(3S,6R,10R,13R,17S)-3-amino-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol has a molecular weight of 335.53 g/mol, XLogP of 3.32, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,10R,13R,17S)-3-amino-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol is sourced from PubChem (CID 157351276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).