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

C21H33NO — CID 134143139

IUPAC(3R,8R,9S,10S,13S,14S,17E)-3-amino-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
SMILESC/C=C1/C(=O)C[C@H]2[C@@H]3CCC4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H33NO/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/h4,13-15,17-18H,5-12,22H2,1-3H3/b16-4-/t13?,14-,15-,17+,18+,20+,21-/m1/s1
InChIKeySTXLSGNLDHLYOU-NTROKQSYSA-N
MW315.50 g/mol
LogP4.48
Rot. Bonds

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

(3R,8R,9S,10S,13S,14S,17E)-3-amino-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one (PubChem CID 134143139) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is (3R,8R,9S,10S,13S,14S,17E)-3-amino-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one.

Molecular Properties

Compound Name(3R,8R,9S,10S,13S,14S,17E)-3-amino-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
PubChem CID134143139
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC Name(3R,8R,9S,10S,13S,14S,17E)-3-amino-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
SMILESC/C=C1/C(=O)C[C@H]2[C@@H]3CCC4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H33NO/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/h4,13-15,17-18H,5-12,22H2,1-3H3/b16-4-/t13?,14-,15-,17+,18+,20+,21-/m1/s1
InChIKeySTXLSGNLDHLYOU-NTROKQSYSA-N
XLogP4.48
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (3R,8R,9S,10S,13S,14S,17E)-3-amino-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one?
The IUPAC name of (3R,8R,9S,10S,13S,14S,17E)-3-amino-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one (CID 134143139) is (3R,8R,9S,10S,13S,14S,17E)-3-amino-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one.
What is the SMILES notation for (3R,8R,9S,10S,13S,14S,17E)-3-amino-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one?
The canonical SMILES for (3R,8R,9S,10S,13S,14S,17E)-3-amino-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one is C/C=C1/C(=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,17E)-3-amino-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one?
The InChIKey is STXLSGNLDHLYOU-NTROKQSYSA-N. The full InChI is InChI=1S/C21H33NO/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/h4,13-15,17-18H,5-12,22H2,1-3H3/b16-4-/t13?,14-,15-,17+,18+,20+,21-/m1/s1.
What are the key properties of (3R,8R,9S,10S,13S,14S,17E)-3-amino-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one?
(3R,8R,9S,10S,13S,14S,17E)-3-amino-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one has a molecular weight of 315.50 g/mol, XLogP of 4.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,9S,10S,13S,14S,17E)-3-amino-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 134143139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).