(3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-fluorophenyl)-3-hydroxy-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide

C33H47FN2O3 — CID 71597299

IUPAC(3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-fluorophenyl)-3-hydroxy-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCC(C)(C)NC(=O)CN(C(=O)[C@H]1CC[C@@]2(C)C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)c1ccc(F)cc1
InChIInChI=1S/C33H47FN2O3/c1-30(2,3)35-28(38)20-36(23-10-8-22(34)9-11-23)29(39)27-15-18-32(5)26-12-7-21-19-24(37)13-16-31(21,4)25(26)14-17-33(27,32)6/h7-11,24-27,37H,12-20H2,1-6H3,(H,35,38)/t24-,25?,26?,27+,31-,32-,33+/m0/s1
InChIKeyIOACRZKESPMTQH-ZIIZCIAWSA-N
MW538.75 g/mol
LogP6.40
Rot. Bonds4

About (3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-fluorophenyl)-3-hydroxy-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide

(3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-fluorophenyl)-3-hydroxy-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 71597299) has the molecular formula C33H47FN2O3 and a molecular weight of 538.75 g/mol. Its IUPAC name is (3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-fluorophenyl)-3-hydroxy-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound Name(3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-fluorophenyl)-3-hydroxy-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID71597299
Molecular FormulaC33H47FN2O3
Molecular Weight538.75 g/mol
Exact Mass538.36
IUPAC Name(3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-fluorophenyl)-3-hydroxy-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCC(C)(C)NC(=O)CN(C(=O)[C@H]1CC[C@@]2(C)C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)c1ccc(F)cc1
InChIInChI=1S/C33H47FN2O3/c1-30(2,3)35-28(38)20-36(23-10-8-22(34)9-11-23)29(39)27-15-18-32(5)26-12-7-21-19-24(37)13-16-31(21,4)25(26)14-17-33(27,32)6/h7-11,24-27,37H,12-20H2,1-6H3,(H,35,38)/t24-,25?,26?,27+,31-,32-,33+/m0/s1
InChIKeyIOACRZKESPMTQH-ZIIZCIAWSA-N
XLogP6.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.75
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-fluorophenyl)-3-hydroxy-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-fluorophenyl)-3-hydroxy-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of (3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-fluorophenyl)-3-hydroxy-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 71597299) is (3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-fluorophenyl)-3-hydroxy-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for (3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-fluorophenyl)-3-hydroxy-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for (3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-fluorophenyl)-3-hydroxy-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide is CC(C)(C)NC(=O)CN(C(=O)[C@H]1CC[C@@]2(C)C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)c1ccc(F)cc1.
What is the InChIKey of (3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-fluorophenyl)-3-hydroxy-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is IOACRZKESPMTQH-ZIIZCIAWSA-N. The full InChI is InChI=1S/C33H47FN2O3/c1-30(2,3)35-28(38)20-36(23-10-8-22(34)9-11-23)29(39)27-15-18-32(5)26-12-7-21-19-24(37)13-16-31(21,4)25(26)14-17-33(27,32)6/h7-11,24-27,37H,12-20H2,1-6H3,(H,35,38)/t24-,25?,26?,27+,31-,32-,33+/m0/s1.
What are the key properties of (3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-fluorophenyl)-3-hydroxy-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
(3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-fluorophenyl)-3-hydroxy-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 538.75 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-fluorophenyl)-3-hydroxy-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 71597299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).