[(17S)-4,4,10,11,13-pentamethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate

C32H51NO2 — CID 142000571

IUPAC[(17S)-4,4,10,11,13-pentamethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate
SMILESC=C(CCC[C@H]1CC=C2C3=C(C(C)CC21C)C1(C)CCC(OC(=O)CN)C(C)(C)C1CC3)C(C)C
InChIInChI=1S/C32H51NO2/c1-20(2)21(3)10-9-11-23-12-14-25-24-13-15-26-30(5,6)27(35-28(34)19-33)16-17-31(26,7)29(24)22(4)18-32(23,25)8/h14,20,22-23,26-27H,3,9-13,15-19,33H2,1-2,4-8H3/t22?,23-,26?,27?,31?,32?/m0/s1
InChIKeyYIKGNAZRXKIQQZ-MSKQDNHGSA-N
MW481.77 g/mol
LogP7.76
Rot. Bonds7

About [(17S)-4,4,10,11,13-pentamethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate

[(17S)-4,4,10,11,13-pentamethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate (PubChem CID 142000571) has the molecular formula C32H51NO2 and a molecular weight of 481.77 g/mol. Its IUPAC name is [(17S)-4,4,10,11,13-pentamethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate.

Molecular Properties

Compound Name[(17S)-4,4,10,11,13-pentamethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate
PubChem CID142000571
Molecular FormulaC32H51NO2
Molecular Weight481.77 g/mol
Exact Mass481.39
IUPAC Name[(17S)-4,4,10,11,13-pentamethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate
SMILESC=C(CCC[C@H]1CC=C2C3=C(C(C)CC21C)C1(C)CCC(OC(=O)CN)C(C)(C)C1CC3)C(C)C
InChIInChI=1S/C32H51NO2/c1-20(2)21(3)10-9-11-23-12-14-25-24-13-15-26-30(5,6)27(35-28(34)19-33)16-17-31(26,7)29(24)22(4)18-32(23,25)8/h14,20,22-23,26-27H,3,9-13,15-19,33H2,1-2,4-8H3/t22?,23-,26?,27?,31?,32?/m0/s1
InChIKeyYIKGNAZRXKIQQZ-MSKQDNHGSA-N
XLogP7.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.77
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(17S)-4,4,10,11,13-pentamethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(17S)-4,4,10,11,13-pentamethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate?
The IUPAC name of [(17S)-4,4,10,11,13-pentamethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate (CID 142000571) is [(17S)-4,4,10,11,13-pentamethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate.
What is the SMILES notation for [(17S)-4,4,10,11,13-pentamethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate?
The canonical SMILES for [(17S)-4,4,10,11,13-pentamethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate is C=C(CCC[C@H]1CC=C2C3=C(C(C)CC21C)C1(C)CCC(OC(=O)CN)C(C)(C)C1CC3)C(C)C.
What is the InChIKey of [(17S)-4,4,10,11,13-pentamethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate?
The InChIKey is YIKGNAZRXKIQQZ-MSKQDNHGSA-N. The full InChI is InChI=1S/C32H51NO2/c1-20(2)21(3)10-9-11-23-12-14-25-24-13-15-26-30(5,6)27(35-28(34)19-33)16-17-31(26,7)29(24)22(4)18-32(23,25)8/h14,20,22-23,26-27H,3,9-13,15-19,33H2,1-2,4-8H3/t22?,23-,26?,27?,31?,32?/m0/s1.
What are the key properties of [(17S)-4,4,10,11,13-pentamethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate?
[(17S)-4,4,10,11,13-pentamethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate has a molecular weight of 481.77 g/mol, XLogP of 7.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(17S)-4,4,10,11,13-pentamethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate is sourced from PubChem (CID 142000571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).