1-[(5'R,8'R,9'R,10'S,13'R,14'S,17'S)-17'-(1-phenylmethoxyethyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]propan-2-ol

C31H46O4 — CID 142612808

IUPAC1-[(5'R,8'R,9'R,10'S,13'R,14'S,17'S)-17'-(1-phenylmethoxyethyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]propan-2-ol
SMILESCC(O)C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC5(CC[C@@H]43)OCCO5)[C@@H]1CC[C@@H]2C(C)OCc1ccccc1
InChIInChI=1S/C31H46O4/c1-21(32)18-30-14-12-26-25-13-15-31(34-16-17-35-31)19-24(25)8-9-27(26)29(30)11-10-28(30)22(2)33-20-23-6-4-3-5-7-23/h3-7,21-22,24-29,32H,8-20H2,1-2H3/t21?,22?,24-,25+,26-,27-,28-,29+,30+/m1/s1
InChIKeyJXWLTRPQPHGQMG-VRCZKGPISA-N
MW482.71 g/mol
LogP6.35
Rot. Bonds6

About 1-[(5'R,8'R,9'R,10'S,13'R,14'S,17'S)-17'-(1-phenylmethoxyethyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]propan-2-ol

1-[(5'R,8'R,9'R,10'S,13'R,14'S,17'S)-17'-(1-phenylmethoxyethyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]propan-2-ol (PubChem CID 142612808) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is 1-[(5'R,8'R,9'R,10'S,13'R,14'S,17'S)-17'-(1-phenylmethoxyethyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]propan-2-ol.

Molecular Properties

Compound Name1-[(5'R,8'R,9'R,10'S,13'R,14'S,17'S)-17'-(1-phenylmethoxyethyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]propan-2-ol
PubChem CID142612808
Molecular FormulaC31H46O4
Molecular Weight482.71 g/mol
Exact Mass482.34
IUPAC Name1-[(5'R,8'R,9'R,10'S,13'R,14'S,17'S)-17'-(1-phenylmethoxyethyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]propan-2-ol
SMILESCC(O)C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC5(CC[C@@H]43)OCCO5)[C@@H]1CC[C@@H]2C(C)OCc1ccccc1
InChIInChI=1S/C31H46O4/c1-21(32)18-30-14-12-26-25-13-15-31(34-16-17-35-31)19-24(25)8-9-27(26)29(30)11-10-28(30)22(2)33-20-23-6-4-3-5-7-23/h3-7,21-22,24-29,32H,8-20H2,1-2H3/t21?,22?,24-,25+,26-,27-,28-,29+,30+/m1/s1
InChIKeyJXWLTRPQPHGQMG-VRCZKGPISA-N
XLogP6.35
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(5'R,8'R,9'R,10'S,13'R,14'S,17'S)-17'-(1-phenylmethoxyethyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5'R,8'R,9'R,10'S,13'R,14'S,17'S)-17'-(1-phenylmethoxyethyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]propan-2-ol?
The IUPAC name of 1-[(5'R,8'R,9'R,10'S,13'R,14'S,17'S)-17'-(1-phenylmethoxyethyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]propan-2-ol (CID 142612808) is 1-[(5'R,8'R,9'R,10'S,13'R,14'S,17'S)-17'-(1-phenylmethoxyethyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]propan-2-ol.
What is the SMILES notation for 1-[(5'R,8'R,9'R,10'S,13'R,14'S,17'S)-17'-(1-phenylmethoxyethyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]propan-2-ol?
The canonical SMILES for 1-[(5'R,8'R,9'R,10'S,13'R,14'S,17'S)-17'-(1-phenylmethoxyethyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]propan-2-ol is CC(O)C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC5(CC[C@@H]43)OCCO5)[C@@H]1CC[C@@H]2C(C)OCc1ccccc1.
What is the InChIKey of 1-[(5'R,8'R,9'R,10'S,13'R,14'S,17'S)-17'-(1-phenylmethoxyethyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]propan-2-ol?
The InChIKey is JXWLTRPQPHGQMG-VRCZKGPISA-N. The full InChI is InChI=1S/C31H46O4/c1-21(32)18-30-14-12-26-25-13-15-31(34-16-17-35-31)19-24(25)8-9-27(26)29(30)11-10-28(30)22(2)33-20-23-6-4-3-5-7-23/h3-7,21-22,24-29,32H,8-20H2,1-2H3/t21?,22?,24-,25+,26-,27-,28-,29+,30+/m1/s1.
What are the key properties of 1-[(5'R,8'R,9'R,10'S,13'R,14'S,17'S)-17'-(1-phenylmethoxyethyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]propan-2-ol?
1-[(5'R,8'R,9'R,10'S,13'R,14'S,17'S)-17'-(1-phenylmethoxyethyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]propan-2-ol has a molecular weight of 482.71 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5'R,8'R,9'R,10'S,13'R,14'S,17'S)-17'-(1-phenylmethoxyethyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-13'-yl]propan-2-ol is sourced from PubChem (CID 142612808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).