(2S,3S,5S,8S,9S,10S,11R,13S,14S,17Z)-11-amino-2-ethoxy-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol

C23H39NO2 — CID 12796479

IUPAC(2S,3S,5S,8S,9S,10S,11R,13S,14S,17Z)-11-amino-2-ethoxy-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC/C=C1/CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](OCC)C[C@]4(C)[C@H]3[C@H](N)C[C@]12C
InChIInChI=1S/C23H39NO2/c1-5-14-8-10-17-16-9-7-15-11-19(25)20(26-6-2)13-23(15,4)21(16)18(24)12-22(14,17)3/h5,15-21,25H,6-13,24H2,1-4H3/b14-5-/t15-,16-,17-,18+,19-,20-,21+,22+,23-/m0/s1
InChIKeyWZQFNABSIJKKCD-MYJJNKTCSA-N
MW361.57 g/mol
LogP4.29
Rot. Bonds2

About (2S,3S,5S,8S,9S,10S,11R,13S,14S,17Z)-11-amino-2-ethoxy-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol

(2S,3S,5S,8S,9S,10S,11R,13S,14S,17Z)-11-amino-2-ethoxy-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 12796479) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is (2S,3S,5S,8S,9S,10S,11R,13S,14S,17Z)-11-amino-2-ethoxy-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(2S,3S,5S,8S,9S,10S,11R,13S,14S,17Z)-11-amino-2-ethoxy-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID12796479
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC Name(2S,3S,5S,8S,9S,10S,11R,13S,14S,17Z)-11-amino-2-ethoxy-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC/C=C1/CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](OCC)C[C@]4(C)[C@H]3[C@H](N)C[C@]12C
InChIInChI=1S/C23H39NO2/c1-5-14-8-10-17-16-9-7-15-11-19(25)20(26-6-2)13-23(15,4)21(16)18(24)12-22(14,17)3/h5,15-21,25H,6-13,24H2,1-4H3/b14-5-/t15-,16-,17-,18+,19-,20-,21+,22+,23-/m0/s1
InChIKeyWZQFNABSIJKKCD-MYJJNKTCSA-N
XLogP4.29
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3S,5S,8S,9S,10S,11R,13S,14S,17Z)-11-amino-2-ethoxy-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

cyclohexyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-amino-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 12804628
(2S,3S,5S,8S,9S,10S,11S,13R,14S,17R)-2-ethoxy-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 121369446
(2S,3S,5S,8S,9S,10S,13S,14S,17Z)-2-ethoxy-17-ethylidene-10,13-dimethyl-3-sulfanyloxy-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 130358756
(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
(3R,5S,8R,9S,10S,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 18653145
(3R,5S,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 6912330
(3R,5R,8R,9S,10S,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 68516959
(5R,10S,13S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 59976913
(5R,10S,13S)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 54185399
methyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-amino-3-hydroxy-2-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 12804612
[(3S,5S,8S,9R,10S,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915080
[(3R,5S,8R,9S,10S,13S,14R,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125027812

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,8S,9S,10S,11R,13S,14S,17Z)-11-amino-2-ethoxy-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (2S,3S,5S,8S,9S,10S,11R,13S,14S,17Z)-11-amino-2-ethoxy-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 12796479) is (2S,3S,5S,8S,9S,10S,11R,13S,14S,17Z)-11-amino-2-ethoxy-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (2S,3S,5S,8S,9S,10S,11R,13S,14S,17Z)-11-amino-2-ethoxy-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (2S,3S,5S,8S,9S,10S,11R,13S,14S,17Z)-11-amino-2-ethoxy-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol is C/C=C1/CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](OCC)C[C@]4(C)[C@H]3[C@H](N)C[C@]12C.
What is the InChIKey of (2S,3S,5S,8S,9S,10S,11R,13S,14S,17Z)-11-amino-2-ethoxy-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is WZQFNABSIJKKCD-MYJJNKTCSA-N. The full InChI is InChI=1S/C23H39NO2/c1-5-14-8-10-17-16-9-7-15-11-19(25)20(26-6-2)13-23(15,4)21(16)18(24)12-22(14,17)3/h5,15-21,25H,6-13,24H2,1-4H3/b14-5-/t15-,16-,17-,18+,19-,20-,21+,22+,23-/m0/s1.
What are the key properties of (2S,3S,5S,8S,9S,10S,11R,13S,14S,17Z)-11-amino-2-ethoxy-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(2S,3S,5S,8S,9S,10S,11R,13S,14S,17Z)-11-amino-2-ethoxy-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 361.57 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S,8S,9S,10S,11R,13S,14S,17Z)-11-amino-2-ethoxy-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 12796479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).