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

C21H35NO — CID 134150217

IUPAC(3R,8R,9S,10S,13S,14S,16R,17E)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol
SMILESC/C=C1/[C@H](O)C[C@H]2[C@@H]3CCC4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H35NO/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,13-15,17-19,23H,5-12,22H2,1-3H3/b16-4-/t13?,14-,15-,17+,18+,19-,20+,21-/m1/s1
InChIKeyXTBSKTYBWVZGHG-UHVDGXPRSA-N
MW317.52 g/mol
LogP4.27
Rot. Bonds

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

(3R,8R,9S,10S,13S,14S,16R,17E)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol (PubChem CID 134150217) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is (3R,8R,9S,10S,13S,14S,16R,17E)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol.

Molecular Properties

Compound Name(3R,8R,9S,10S,13S,14S,16R,17E)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol
PubChem CID134150217
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name(3R,8R,9S,10S,13S,14S,16R,17E)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol
SMILESC/C=C1/[C@H](O)C[C@H]2[C@@H]3CCC4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H35NO/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,13-15,17-19,23H,5-12,22H2,1-3H3/b16-4-/t13?,14-,15-,17+,18+,19-,20+,21-/m1/s1
InChIKeyXTBSKTYBWVZGHG-UHVDGXPRSA-N
XLogP4.27
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.52
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3R,8R,9S,10S,13S,14S,16R,17E)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol?
The IUPAC name of (3R,8R,9S,10S,13S,14S,16R,17E)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol (CID 134150217) is (3R,8R,9S,10S,13S,14S,16R,17E)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol.
What is the SMILES notation for (3R,8R,9S,10S,13S,14S,16R,17E)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol?
The canonical SMILES for (3R,8R,9S,10S,13S,14S,16R,17E)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol is C/C=C1/[C@H](O)C[C@H]2[C@@H]3CCC4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,8R,9S,10S,13S,14S,16R,17E)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol?
The InChIKey is XTBSKTYBWVZGHG-UHVDGXPRSA-N. The full InChI is InChI=1S/C21H35NO/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,13-15,17-19,23H,5-12,22H2,1-3H3/b16-4-/t13?,14-,15-,17+,18+,19-,20+,21-/m1/s1.
What are the key properties of (3R,8R,9S,10S,13S,14S,16R,17E)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol?
(3R,8R,9S,10S,13S,14S,16R,17E)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol has a molecular weight of 317.52 g/mol, XLogP of 4.27, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,9S,10S,13S,14S,16R,17E)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol is sourced from PubChem (CID 134150217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).