[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-11-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate

C48H86O4 — CID 11657758

IUPAC[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-11-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3[C@H](O)C[C@@H]4[C@@H]([C@@](C)(O)CCC=C(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C48H86O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-42(50)52-41-30-32-45(6)40(44(41,4)5)29-34-47(8)43(45)39(49)35-38-37(28-33-46(38,47)7)48(9,51)31-25-26-36(2)3/h26,37-41,43,49,51H,10-25,27-35H2,1-9H3/t37-,38+,39+,40-,41-,43+,45-,46+,47+,48-/m0/s1
InChIKeyBKABTFBEUWNOKF-MVGNDMLNSA-N
MW727.21 g/mol
LogP13.31
Rot. Bonds21

About [(3S,5R,8R,9R,10S,11R,13R,14R,17S)-11-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate

[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-11-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate (PubChem CID 11657758) has the molecular formula C48H86O4 and a molecular weight of 727.21 g/mol. Its IUPAC name is [(3S,5R,8R,9R,10S,11R,13R,14R,17S)-11-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate.

Molecular Properties

Compound Name[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-11-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate
PubChem CID11657758
Molecular FormulaC48H86O4
Molecular Weight727.21 g/mol
Exact Mass726.65
IUPAC Name[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-11-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3[C@H](O)C[C@@H]4[C@@H]([C@@](C)(O)CCC=C(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C48H86O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-42(50)52-41-30-32-45(6)40(44(41,4)5)29-34-47(8)43(45)39(49)35-38-37(28-33-46(38,47)7)48(9,51)31-25-26-36(2)3/h26,37-41,43,49,51H,10-25,27-35H2,1-9H3/t37-,38+,39+,40-,41-,43+,45-,46+,47+,48-/m0/s1
InChIKeyBKABTFBEUWNOKF-MVGNDMLNSA-N
XLogP13.31
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.21
LogP ≤ 513.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,5R,8R,9R,10S,11R,13R,14R,17S)-11-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9R,10S,11R,13R,14R,17S)-11-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate?
The IUPAC name of [(3S,5R,8R,9R,10S,11R,13R,14R,17S)-11-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate (CID 11657758) is [(3S,5R,8R,9R,10S,11R,13R,14R,17S)-11-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate.
What is the SMILES notation for [(3S,5R,8R,9R,10S,11R,13R,14R,17S)-11-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate?
The canonical SMILES for [(3S,5R,8R,9R,10S,11R,13R,14R,17S)-11-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3[C@H](O)C[C@@H]4[C@@H]([C@@](C)(O)CCC=C(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of [(3S,5R,8R,9R,10S,11R,13R,14R,17S)-11-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate?
The InChIKey is BKABTFBEUWNOKF-MVGNDMLNSA-N. The full InChI is InChI=1S/C48H86O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-42(50)52-41-30-32-45(6)40(44(41,4)5)29-34-47(8)43(45)39(49)35-38-37(28-33-46(38,47)7)48(9,51)31-25-26-36(2)3/h26,37-41,43,49,51H,10-25,27-35H2,1-9H3/t37-,38+,39+,40-,41-,43+,45-,46+,47+,48-/m0/s1.
What are the key properties of [(3S,5R,8R,9R,10S,11R,13R,14R,17S)-11-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate?
[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-11-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate has a molecular weight of 727.21 g/mol, XLogP of 13.31, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9R,10S,11R,13R,14R,17S)-11-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate is sourced from PubChem (CID 11657758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).