(5'R,11'R,13'S,17'R)-11'-(4-ethylphenyl)-13'-methyl-17'-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

C36H50O6 — CID 157071798

IUPAC(5'R,11'R,13'S,17'R)-11'-(4-ethylphenyl)-13'-methyl-17'-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESCCc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)/C=C\COC3CCCCO3)C3CC[C@@]4(O)CC5(CCC4=C32)OCCO5)cc1
InChIInChI=1S/C36H50O6/c1-3-25-8-10-26(11-9-25)28-23-33(2)29(13-17-35(33,38)15-6-20-40-31-7-4-5-19-39-31)27-12-16-34(37)24-36(41-21-22-42-36)18-14-30(34)32(27)28/h6,8-11,15,27-29,31,37-38H,3-5,7,12-14,16-24H2,1-2H3/b15-6-/t27?,28-,29?,31?,33+,34-,35+/m1/s1
InChIKeyCAXIHJBTROXHRZ-IIXVZLDNSA-N
MW578.79 g/mol
LogP6.35
Rot. Bonds6

About (5'R,11'R,13'S,17'R)-11'-(4-ethylphenyl)-13'-methyl-17'-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

(5'R,11'R,13'S,17'R)-11'-(4-ethylphenyl)-13'-methyl-17'-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (PubChem CID 157071798) has the molecular formula C36H50O6 and a molecular weight of 578.79 g/mol. Its IUPAC name is (5'R,11'R,13'S,17'R)-11'-(4-ethylphenyl)-13'-methyl-17'-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.

Molecular Properties

Compound Name(5'R,11'R,13'S,17'R)-11'-(4-ethylphenyl)-13'-methyl-17'-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
PubChem CID157071798
Molecular FormulaC36H50O6
Molecular Weight578.79 g/mol
Exact Mass578.36
IUPAC Name(5'R,11'R,13'S,17'R)-11'-(4-ethylphenyl)-13'-methyl-17'-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESCCc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)/C=C\COC3CCCCO3)C3CC[C@@]4(O)CC5(CCC4=C32)OCCO5)cc1
InChIInChI=1S/C36H50O6/c1-3-25-8-10-26(11-9-25)28-23-33(2)29(13-17-35(33,38)15-6-20-40-31-7-4-5-19-39-31)27-12-16-34(37)24-36(41-21-22-42-36)18-14-30(34)32(27)28/h6,8-11,15,27-29,31,37-38H,3-5,7,12-14,16-24H2,1-2H3/b15-6-/t27?,28-,29?,31?,33+,34-,35+/m1/s1
InChIKeyCAXIHJBTROXHRZ-IIXVZLDNSA-N
XLogP6.35
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.79
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5'R,11'R,13'S,17'R)-11'-(4-ethylphenyl)-13'-methyl-17'-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5'R,11'R,13'S,17'R)-11'-(4-ethylphenyl)-13'-methyl-17'-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The IUPAC name of (5'R,11'R,13'S,17'R)-11'-(4-ethylphenyl)-13'-methyl-17'-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (CID 157071798) is (5'R,11'R,13'S,17'R)-11'-(4-ethylphenyl)-13'-methyl-17'-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.
What is the SMILES notation for (5'R,11'R,13'S,17'R)-11'-(4-ethylphenyl)-13'-methyl-17'-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The canonical SMILES for (5'R,11'R,13'S,17'R)-11'-(4-ethylphenyl)-13'-methyl-17'-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is CCc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)/C=C\COC3CCCCO3)C3CC[C@@]4(O)CC5(CCC4=C32)OCCO5)cc1.
What is the InChIKey of (5'R,11'R,13'S,17'R)-11'-(4-ethylphenyl)-13'-methyl-17'-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The InChIKey is CAXIHJBTROXHRZ-IIXVZLDNSA-N. The full InChI is InChI=1S/C36H50O6/c1-3-25-8-10-26(11-9-25)28-23-33(2)29(13-17-35(33,38)15-6-20-40-31-7-4-5-19-39-31)27-12-16-34(37)24-36(41-21-22-42-36)18-14-30(34)32(27)28/h6,8-11,15,27-29,31,37-38H,3-5,7,12-14,16-24H2,1-2H3/b15-6-/t27?,28-,29?,31?,33+,34-,35+/m1/s1.
What are the key properties of (5'R,11'R,13'S,17'R)-11'-(4-ethylphenyl)-13'-methyl-17'-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
(5'R,11'R,13'S,17'R)-11'-(4-ethylphenyl)-13'-methyl-17'-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol has a molecular weight of 578.79 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R,11'R,13'S,17'R)-11'-(4-ethylphenyl)-13'-methyl-17'-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is sourced from PubChem (CID 157071798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).