[(2S,4aR,7R,8R,10aR)-7-[(3R,4R)-4,8-dimethyl-7-methylidenenonan-3-yl]-1,1,4a,7,8-pentamethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-2-yl] hexacosanoate

C57H104O2 — CID 162959326

IUPAC[(2S,4aR,7R,8R,10aR)-7-[(3R,4R)-4,8-dimethyl-7-methylidenenonan-3-yl]-1,1,4a,7,8-pentamethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-2-yl] hexacosanoate
SMILESC=C(CC[C@@H](C)[C@@H](CC)[C@@]1(C)CCC2=C(CC[C@H]3C(C)(C)[C@@H](OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)CC[C@@]23C)[C@@H]1C)C(C)C
InChIInChI=1S/C57H104O2/c1-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-54(58)59-53-42-44-57(11)51-41-43-56(10,48(7)49(51)39-40-52(57)55(53,8)9)50(13-2)47(6)38-37-46(5)45(3)4/h45,47-48,50,52-53H,5,12-44H2,1-4,6-11H3/t47-,48+,50-,52+,53+,56+,57+/m1/s1
InChIKeyBWXOUKLIBLXDAE-HFLXHFOLSA-N
MW821.46 g/mol
LogP18.90
Rot. Bonds32

About [(2S,4aR,7R,8R,10aR)-7-[(3R,4R)-4,8-dimethyl-7-methylidenenonan-3-yl]-1,1,4a,7,8-pentamethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-2-yl] hexacosanoate

[(2S,4aR,7R,8R,10aR)-7-[(3R,4R)-4,8-dimethyl-7-methylidenenonan-3-yl]-1,1,4a,7,8-pentamethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-2-yl] hexacosanoate (PubChem CID 162959326) has the molecular formula C57H104O2 and a molecular weight of 821.46 g/mol. Its IUPAC name is [(2S,4aR,7R,8R,10aR)-7-[(3R,4R)-4,8-dimethyl-7-methylidenenonan-3-yl]-1,1,4a,7,8-pentamethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-2-yl] hexacosanoate.

Molecular Properties

Compound Name[(2S,4aR,7R,8R,10aR)-7-[(3R,4R)-4,8-dimethyl-7-methylidenenonan-3-yl]-1,1,4a,7,8-pentamethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-2-yl] hexacosanoate
PubChem CID162959326
Molecular FormulaC57H104O2
Molecular Weight821.46 g/mol
Exact Mass820.80
IUPAC Name[(2S,4aR,7R,8R,10aR)-7-[(3R,4R)-4,8-dimethyl-7-methylidenenonan-3-yl]-1,1,4a,7,8-pentamethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-2-yl] hexacosanoate
SMILESC=C(CC[C@@H](C)[C@@H](CC)[C@@]1(C)CCC2=C(CC[C@H]3C(C)(C)[C@@H](OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)CC[C@@]23C)[C@@H]1C)C(C)C
InChIInChI=1S/C57H104O2/c1-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-54(58)59-53-42-44-57(11)51-41-43-56(10,48(7)49(51)39-40-52(57)55(53,8)9)50(13-2)47(6)38-37-46(5)45(3)4/h45,47-48,50,52-53H,5,12-44H2,1-4,6-11H3/t47-,48+,50-,52+,53+,56+,57+/m1/s1
InChIKeyBWXOUKLIBLXDAE-HFLXHFOLSA-N
XLogP18.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.46
LogP ≤ 518.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2S,4aR,7R,8R,10aR)-7-[(3R,4R)-4,8-dimethyl-7-methylidenenonan-3-yl]-1,1,4a,7,8-pentamethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-2-yl] hexacosanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,7R,8R,10aR)-7-[(3R,4R)-4,8-dimethyl-7-methylidenenonan-3-yl]-1,1,4a,7,8-pentamethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-2-yl] hexacosanoate?
The IUPAC name of [(2S,4aR,7R,8R,10aR)-7-[(3R,4R)-4,8-dimethyl-7-methylidenenonan-3-yl]-1,1,4a,7,8-pentamethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-2-yl] hexacosanoate (CID 162959326) is [(2S,4aR,7R,8R,10aR)-7-[(3R,4R)-4,8-dimethyl-7-methylidenenonan-3-yl]-1,1,4a,7,8-pentamethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-2-yl] hexacosanoate.
What is the SMILES notation for [(2S,4aR,7R,8R,10aR)-7-[(3R,4R)-4,8-dimethyl-7-methylidenenonan-3-yl]-1,1,4a,7,8-pentamethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-2-yl] hexacosanoate?
The canonical SMILES for [(2S,4aR,7R,8R,10aR)-7-[(3R,4R)-4,8-dimethyl-7-methylidenenonan-3-yl]-1,1,4a,7,8-pentamethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-2-yl] hexacosanoate is C=C(CC[C@@H](C)[C@@H](CC)[C@@]1(C)CCC2=C(CC[C@H]3C(C)(C)[C@@H](OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)CC[C@@]23C)[C@@H]1C)C(C)C.
What is the InChIKey of [(2S,4aR,7R,8R,10aR)-7-[(3R,4R)-4,8-dimethyl-7-methylidenenonan-3-yl]-1,1,4a,7,8-pentamethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-2-yl] hexacosanoate?
The InChIKey is BWXOUKLIBLXDAE-HFLXHFOLSA-N. The full InChI is InChI=1S/C57H104O2/c1-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-54(58)59-53-42-44-57(11)51-41-43-56(10,48(7)49(51)39-40-52(57)55(53,8)9)50(13-2)47(6)38-37-46(5)45(3)4/h45,47-48,50,52-53H,5,12-44H2,1-4,6-11H3/t47-,48+,50-,52+,53+,56+,57+/m1/s1.
What are the key properties of [(2S,4aR,7R,8R,10aR)-7-[(3R,4R)-4,8-dimethyl-7-methylidenenonan-3-yl]-1,1,4a,7,8-pentamethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-2-yl] hexacosanoate?
[(2S,4aR,7R,8R,10aR)-7-[(3R,4R)-4,8-dimethyl-7-methylidenenonan-3-yl]-1,1,4a,7,8-pentamethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-2-yl] hexacosanoate has a molecular weight of 821.46 g/mol, XLogP of 18.90, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR,7R,8R,10aR)-7-[(3R,4R)-4,8-dimethyl-7-methylidenenonan-3-yl]-1,1,4a,7,8-pentamethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-2-yl] hexacosanoate is sourced from PubChem (CID 162959326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).