(5'R,8'R,9'R,10'R,11'S,13'S,14'R,17'S)-11'-(4-methoxyphenyl)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

C35H52O7 — CID 22853981

IUPAC(5'R,8'R,9'R,10'R,11'S,13'S,14'R,17'S)-11'-(4-methoxyphenyl)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESCOc1ccc([C@H]2C[C@@]3(C)[C@H](CC[C@]3(O)CCCOC3CCCCO3)[C@@H]3CC[C@@]4(O)CC5(CC[C@@H]4[C@H]32)OCCO5)cc1
InChIInChI=1S/C35H52O7/c1-32-22-27(24-7-9-25(38-2)10-8-24)31-26(11-15-33(36)23-35(17-13-29(31)33)41-20-21-42-35)28(32)12-16-34(32,37)14-5-19-40-30-6-3-4-18-39-30/h7-10,26-31,36-37H,3-6,11-23H2,1-2H3/t26-,27+,28+,29+,30?,31+,32-,33+,34+/m0/s1
InChIKeyIJBVGYAYVSPXSW-VDEGRDDHSA-N
MW584.79 g/mol
LogP5.95
Rot. Bonds7

About (5'R,8'R,9'R,10'R,11'S,13'S,14'R,17'S)-11'-(4-methoxyphenyl)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

(5'R,8'R,9'R,10'R,11'S,13'S,14'R,17'S)-11'-(4-methoxyphenyl)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (PubChem CID 22853981) has the molecular formula C35H52O7 and a molecular weight of 584.79 g/mol. Its IUPAC name is (5'R,8'R,9'R,10'R,11'S,13'S,14'R,17'S)-11'-(4-methoxyphenyl)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.

Molecular Properties

Compound Name(5'R,8'R,9'R,10'R,11'S,13'S,14'R,17'S)-11'-(4-methoxyphenyl)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
PubChem CID22853981
Molecular FormulaC35H52O7
Molecular Weight584.79 g/mol
Exact Mass584.37
IUPAC Name(5'R,8'R,9'R,10'R,11'S,13'S,14'R,17'S)-11'-(4-methoxyphenyl)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESCOc1ccc([C@H]2C[C@@]3(C)[C@H](CC[C@]3(O)CCCOC3CCCCO3)[C@@H]3CC[C@@]4(O)CC5(CC[C@@H]4[C@H]32)OCCO5)cc1
InChIInChI=1S/C35H52O7/c1-32-22-27(24-7-9-25(38-2)10-8-24)31-26(11-15-33(36)23-35(17-13-29(31)33)41-20-21-42-35)28(32)12-16-34(32,37)14-5-19-40-30-6-3-4-18-39-30/h7-10,26-31,36-37H,3-6,11-23H2,1-2H3/t26-,27+,28+,29+,30?,31+,32-,33+,34+/m0/s1
InChIKeyIJBVGYAYVSPXSW-VDEGRDDHSA-N
XLogP5.95
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.79
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5'R,8'R,9'R,10'R,11'S,13'S,14'R,17'S)-11'-(4-methoxyphenyl)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5'R,8'R,9'R,10'R,11'S,13'S,14'R,17'S)-11'-(4-methoxyphenyl)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The IUPAC name of (5'R,8'R,9'R,10'R,11'S,13'S,14'R,17'S)-11'-(4-methoxyphenyl)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (CID 22853981) is (5'R,8'R,9'R,10'R,11'S,13'S,14'R,17'S)-11'-(4-methoxyphenyl)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.
What is the SMILES notation for (5'R,8'R,9'R,10'R,11'S,13'S,14'R,17'S)-11'-(4-methoxyphenyl)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The canonical SMILES for (5'R,8'R,9'R,10'R,11'S,13'S,14'R,17'S)-11'-(4-methoxyphenyl)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is COc1ccc([C@H]2C[C@@]3(C)[C@H](CC[C@]3(O)CCCOC3CCCCO3)[C@@H]3CC[C@@]4(O)CC5(CC[C@@H]4[C@H]32)OCCO5)cc1.
What is the InChIKey of (5'R,8'R,9'R,10'R,11'S,13'S,14'R,17'S)-11'-(4-methoxyphenyl)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The InChIKey is IJBVGYAYVSPXSW-VDEGRDDHSA-N. The full InChI is InChI=1S/C35H52O7/c1-32-22-27(24-7-9-25(38-2)10-8-24)31-26(11-15-33(36)23-35(17-13-29(31)33)41-20-21-42-35)28(32)12-16-34(32,37)14-5-19-40-30-6-3-4-18-39-30/h7-10,26-31,36-37H,3-6,11-23H2,1-2H3/t26-,27+,28+,29+,30?,31+,32-,33+,34+/m0/s1.
What are the key properties of (5'R,8'R,9'R,10'R,11'S,13'S,14'R,17'S)-11'-(4-methoxyphenyl)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
(5'R,8'R,9'R,10'R,11'S,13'S,14'R,17'S)-11'-(4-methoxyphenyl)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol has a molecular weight of 584.79 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R,8'R,9'R,10'R,11'S,13'S,14'R,17'S)-11'-(4-methoxyphenyl)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is sourced from PubChem (CID 22853981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).