(8R,9S,13S,14S,17R)-17-[(E)-4-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]but-2-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C40H52O4 — CID 44570695

IUPAC(8R,9S,13S,14S,17R)-17-[(E)-4-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]but-2-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C/C=C/C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIInChI=1S/C40H52O4/c1-37-19-13-31-29-11-7-27(41)23-25(29)5-9-33(31)35(37)15-21-39(37,43)17-3-4-18-40(44)22-16-36-34-10-6-26-24-28(42)8-12-30(26)32(34)14-20-38(36,40)2/h3-4,7-8,11-12,23-24,31-36,41-44H,5-6,9-10,13-22H2,1-2H3/b4-3+/t31-,32-,33-,34-,35+,36+,37+,38+,39+,40+/m1/s1
InChIKeyIJIOKMJPOAGUQB-QYUBTJJRSA-N
MW596.85 g/mol
LogP8.31
Rot. Bonds4

About (8R,9S,13S,14S,17R)-17-[(E)-4-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]but-2-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17R)-17-[(E)-4-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]but-2-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 44570695) has the molecular formula C40H52O4 and a molecular weight of 596.85 g/mol. Its IUPAC name is (8R,9S,13S,14S,17R)-17-[(E)-4-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]but-2-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17R)-17-[(E)-4-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]but-2-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID44570695
Molecular FormulaC40H52O4
Molecular Weight596.85 g/mol
Exact Mass596.39
IUPAC Name(8R,9S,13S,14S,17R)-17-[(E)-4-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]but-2-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C/C=C/C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIInChI=1S/C40H52O4/c1-37-19-13-31-29-11-7-27(41)23-25(29)5-9-33(31)35(37)15-21-39(37,43)17-3-4-18-40(44)22-16-36-34-10-6-26-24-28(42)8-12-30(26)32(34)14-20-38(36,40)2/h3-4,7-8,11-12,23-24,31-36,41-44H,5-6,9-10,13-22H2,1-2H3/b4-3+/t31-,32-,33-,34-,35+,36+,37+,38+,39+,40+/m1/s1
InChIKeyIJIOKMJPOAGUQB-QYUBTJJRSA-N
XLogP8.31
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.85
LogP ≤ 58.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S,17R)-17-[(E)-4-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]but-2-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17R)-17-[(E)-4-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]but-2-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13S,14S,17R)-17-[(E)-4-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]but-2-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 44570695) is (8R,9S,13S,14S,17R)-17-[(E)-4-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]but-2-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,13S,14S,17R)-17-[(E)-4-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]but-2-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13S,14S,17R)-17-[(E)-4-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]but-2-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C/C=C/C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C.
What is the InChIKey of (8R,9S,13S,14S,17R)-17-[(E)-4-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]but-2-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is IJIOKMJPOAGUQB-QYUBTJJRSA-N. The full InChI is InChI=1S/C40H52O4/c1-37-19-13-31-29-11-7-27(41)23-25(29)5-9-33(31)35(37)15-21-39(37,43)17-3-4-18-40(44)22-16-36-34-10-6-26-24-28(42)8-12-30(26)32(34)14-20-38(36,40)2/h3-4,7-8,11-12,23-24,31-36,41-44H,5-6,9-10,13-22H2,1-2H3/b4-3+/t31-,32-,33-,34-,35+,36+,37+,38+,39+,40+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17R)-17-[(E)-4-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]but-2-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,17R)-17-[(E)-4-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]but-2-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 596.85 g/mol, XLogP of 8.31, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17R)-17-[(E)-4-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]but-2-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 44570695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).