[(3S,5R,8S,10S,13S,17S)-8-amino-3,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(4-ethylphenyl)methanone

C29H43NO — CID 146408476

IUPAC[(3S,5R,8S,10S,13S,17S)-8-amino-3,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)[C@H]2CCC3[C@]4(N)CC[C@@H]5C[C@@H](C)CC[C@]5(C)C4CC[C@@]32C)cc1
InChIInChI=1S/C29H43NO/c1-5-20-6-8-21(9-7-20)26(31)23-10-11-24-28(23,4)16-14-25-27(3)15-12-19(2)18-22(27)13-17-29(24,25)30/h6-9,19,22-25H,5,10-18,30H2,1-4H3/t19-,22+,23+,24?,25?,27-,28+,29+/m0/s1
InChIKeyJSMJNBLMCVKPJX-VBYNEDJTSA-N
MW421.67 g/mol
LogP6.81
Rot. Bonds3

About [(3S,5R,8S,10S,13S,17S)-8-amino-3,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(4-ethylphenyl)methanone

[(3S,5R,8S,10S,13S,17S)-8-amino-3,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(4-ethylphenyl)methanone (PubChem CID 146408476) has the molecular formula C29H43NO and a molecular weight of 421.67 g/mol. Its IUPAC name is [(3S,5R,8S,10S,13S,17S)-8-amino-3,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(4-ethylphenyl)methanone.

Molecular Properties

Compound Name[(3S,5R,8S,10S,13S,17S)-8-amino-3,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(4-ethylphenyl)methanone
PubChem CID146408476
Molecular FormulaC29H43NO
Molecular Weight421.67 g/mol
Exact Mass421.33
IUPAC Name[(3S,5R,8S,10S,13S,17S)-8-amino-3,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)[C@H]2CCC3[C@]4(N)CC[C@@H]5C[C@@H](C)CC[C@]5(C)C4CC[C@@]32C)cc1
InChIInChI=1S/C29H43NO/c1-5-20-6-8-21(9-7-20)26(31)23-10-11-24-28(23,4)16-14-25-27(3)15-12-19(2)18-22(27)13-17-29(24,25)30/h6-9,19,22-25H,5,10-18,30H2,1-4H3/t19-,22+,23+,24?,25?,27-,28+,29+/m0/s1
InChIKeyJSMJNBLMCVKPJX-VBYNEDJTSA-N
XLogP6.81
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8S,10S,13S,17S)-8-amino-3,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(4-ethylphenyl)methanone?
The IUPAC name of [(3S,5R,8S,10S,13S,17S)-8-amino-3,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(4-ethylphenyl)methanone (CID 146408476) is [(3S,5R,8S,10S,13S,17S)-8-amino-3,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(4-ethylphenyl)methanone.
What is the SMILES notation for [(3S,5R,8S,10S,13S,17S)-8-amino-3,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(4-ethylphenyl)methanone?
The canonical SMILES for [(3S,5R,8S,10S,13S,17S)-8-amino-3,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(4-ethylphenyl)methanone is CCc1ccc(C(=O)[C@H]2CCC3[C@]4(N)CC[C@@H]5C[C@@H](C)CC[C@]5(C)C4CC[C@@]32C)cc1.
What is the InChIKey of [(3S,5R,8S,10S,13S,17S)-8-amino-3,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(4-ethylphenyl)methanone?
The InChIKey is JSMJNBLMCVKPJX-VBYNEDJTSA-N. The full InChI is InChI=1S/C29H43NO/c1-5-20-6-8-21(9-7-20)26(31)23-10-11-24-28(23,4)16-14-25-27(3)15-12-19(2)18-22(27)13-17-29(24,25)30/h6-9,19,22-25H,5,10-18,30H2,1-4H3/t19-,22+,23+,24?,25?,27-,28+,29+/m0/s1.
What are the key properties of [(3S,5R,8S,10S,13S,17S)-8-amino-3,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(4-ethylphenyl)methanone?
[(3S,5R,8S,10S,13S,17S)-8-amino-3,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(4-ethylphenyl)methanone has a molecular weight of 421.67 g/mol, XLogP of 6.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8S,10S,13S,17S)-8-amino-3,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(4-ethylphenyl)methanone is sourced from PubChem (CID 146408476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).