[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-14-hydroxytetradec-7-enoate

C38H58O9 — CID 11802473

IUPAC[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-14-hydroxytetradec-7-enoate
SMILESC[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@]4(O)C[C@@H](OC(=O)CCCCC/C=C/CCCCCCO)CC[C@]34CO)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1
InChIInChI=1S/C38H58O9/c1-35-24-31(41)34-30(38(35,45)21-18-29(35)27-14-15-32(42)46-25-27)17-20-37(44)23-28(16-19-36(34,37)26-40)47-33(43)13-11-9-7-5-3-2-4-6-8-10-12-22-39/h2-3,14-15,25,28-31,34,39-41,44-45H,4-13,16-24,26H2,1H3/b3-2+/t28-,29+,30+,31+,34+,35+,36-,37-,38-/m0/s1
InChIKeyGVUIFLYLAMGCCB-SGABWGLXSA-N
MW658.87 g/mol
LogP5.30
Rot. Bonds15

About [(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-14-hydroxytetradec-7-enoate

[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-14-hydroxytetradec-7-enoate (PubChem CID 11802473) has the molecular formula C38H58O9 and a molecular weight of 658.87 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-14-hydroxytetradec-7-enoate.

Molecular Properties

Compound Name[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-14-hydroxytetradec-7-enoate
PubChem CID11802473
Molecular FormulaC38H58O9
Molecular Weight658.87 g/mol
Exact Mass658.41
IUPAC Name[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-14-hydroxytetradec-7-enoate
SMILESC[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@]4(O)C[C@@H](OC(=O)CCCCC/C=C/CCCCCCO)CC[C@]34CO)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1
InChIInChI=1S/C38H58O9/c1-35-24-31(41)34-30(38(35,45)21-18-29(35)27-14-15-32(42)46-25-27)17-20-37(44)23-28(16-19-36(34,37)26-40)47-33(43)13-11-9-7-5-3-2-4-6-8-10-12-22-39/h2-3,14-15,25,28-31,34,39-41,44-45H,4-13,16-24,26H2,1H3/b3-2+/t28-,29+,30+,31+,34+,35+,36-,37-,38-/m0/s1
InChIKeyGVUIFLYLAMGCCB-SGABWGLXSA-N
XLogP5.30
TPSA157.66 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.87
LogP ≤ 55.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-14-hydroxytetradec-7-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-14-hydroxytetradec-7-enoate?
The IUPAC name of [(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-14-hydroxytetradec-7-enoate (CID 11802473) is [(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-14-hydroxytetradec-7-enoate.
What is the SMILES notation for [(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-14-hydroxytetradec-7-enoate?
The canonical SMILES for [(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-14-hydroxytetradec-7-enoate is C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@]4(O)C[C@@H](OC(=O)CCCCC/C=C/CCCCCCO)CC[C@]34CO)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1.
What is the InChIKey of [(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-14-hydroxytetradec-7-enoate?
The InChIKey is GVUIFLYLAMGCCB-SGABWGLXSA-N. The full InChI is InChI=1S/C38H58O9/c1-35-24-31(41)34-30(38(35,45)21-18-29(35)27-14-15-32(42)46-25-27)17-20-37(44)23-28(16-19-36(34,37)26-40)47-33(43)13-11-9-7-5-3-2-4-6-8-10-12-22-39/h2-3,14-15,25,28-31,34,39-41,44-45H,4-13,16-24,26H2,1H3/b3-2+/t28-,29+,30+,31+,34+,35+,36-,37-,38-/m0/s1.
What are the key properties of [(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-14-hydroxytetradec-7-enoate?
[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-14-hydroxytetradec-7-enoate has a molecular weight of 658.87 g/mol, XLogP of 5.30, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-14-hydroxytetradec-7-enoate is sourced from PubChem (CID 11802473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).