18-[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3,11-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoic acid

C48H86O5 — CID 102179383

IUPAC18-[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3,11-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoic acid
SMILESCC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H]1[C@@]3(C)CC[C@@](O)(CCCCCCCCCCCCCCCCCC(=O)O)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C48H86O5/c1-36(2)25-24-29-47(8,52)37-27-31-45(6)38(37)35-39(49)42-44(5)33-34-48(53,43(3,4)40(44)28-32-46(42,45)7)30-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-26-41(50)51/h25,37-40,42,49,52-53H,9-24,26-35H2,1-8H3,(H,50,51)/t37-,38+,39+,40-,42+,44-,45+,46+,47-,48-/m0/s1
InChIKeyDYPSFZJPYMHWRT-LYWIVURVSA-N
MW743.21 g/mol
LogP12.59
Rot. Bonds22

About 18-[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3,11-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoic acid

18-[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3,11-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoic acid (PubChem CID 102179383) has the molecular formula C48H86O5 and a molecular weight of 743.21 g/mol. Its IUPAC name is 18-[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3,11-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoic acid.

Molecular Properties

Compound Name18-[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3,11-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoic acid
PubChem CID102179383
Molecular FormulaC48H86O5
Molecular Weight743.21 g/mol
Exact Mass742.65
IUPAC Name18-[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3,11-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoic acid
SMILESCC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H]1[C@@]3(C)CC[C@@](O)(CCCCCCCCCCCCCCCCCC(=O)O)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C48H86O5/c1-36(2)25-24-29-47(8,52)37-27-31-45(6)38(37)35-39(49)42-44(5)33-34-48(53,43(3,4)40(44)28-32-46(42,45)7)30-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-26-41(50)51/h25,37-40,42,49,52-53H,9-24,26-35H2,1-8H3,(H,50,51)/t37-,38+,39+,40-,42+,44-,45+,46+,47-,48-/m0/s1
InChIKeyDYPSFZJPYMHWRT-LYWIVURVSA-N
XLogP12.59
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.21
LogP ≤ 512.59
H-Bond Donors ≤ 54
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 18-[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3,11-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3,11-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoic acid?
The IUPAC name of 18-[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3,11-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoic acid (CID 102179383) is 18-[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3,11-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoic acid.
What is the SMILES notation for 18-[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3,11-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoic acid?
The canonical SMILES for 18-[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3,11-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoic acid is CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H]1[C@@]3(C)CC[C@@](O)(CCCCCCCCCCCCCCCCCC(=O)O)C(C)(C)[C@@H]3CC[C@]12C.
What is the InChIKey of 18-[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3,11-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoic acid?
The InChIKey is DYPSFZJPYMHWRT-LYWIVURVSA-N. The full InChI is InChI=1S/C48H86O5/c1-36(2)25-24-29-47(8,52)37-27-31-45(6)38(37)35-39(49)42-44(5)33-34-48(53,43(3,4)40(44)28-32-46(42,45)7)30-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-26-41(50)51/h25,37-40,42,49,52-53H,9-24,26-35H2,1-8H3,(H,50,51)/t37-,38+,39+,40-,42+,44-,45+,46+,47-,48-/m0/s1.
What are the key properties of 18-[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3,11-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoic acid?
18-[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3,11-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoic acid has a molecular weight of 743.21 g/mol, XLogP of 12.59, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3,11-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoic acid is sourced from PubChem (CID 102179383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).