(5'R,13'S)-11'-(4-heptylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one

C33H46O4 — CID 122577662

IUPAC(5'R,13'S)-11'-(4-heptylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESCCCCCCCc1ccc(C2C[C@]3(C)C(=O)CCC3C3CC[C@@]4(O)CC5(CCC4=C23)OCCO5)cc1
InChIInChI=1S/C33H46O4/c1-3-4-5-6-7-8-23-9-11-24(12-10-23)26-21-31(2)27(13-14-29(31)34)25-15-17-32(35)22-33(36-19-20-37-33)18-16-28(32)30(25)26/h9-12,25-27,35H,3-8,13-22H2,1-2H3/t25?,26?,27?,31-,32+/m0/s1
InChIKeyVQFUPTCBEWBARY-BQBVPBKGSA-N
MW506.73 g/mol
LogP7.04
Rot. Bonds7

About (5'R,13'S)-11'-(4-heptylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one

(5'R,13'S)-11'-(4-heptylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one (PubChem CID 122577662) has the molecular formula C33H46O4 and a molecular weight of 506.73 g/mol. Its IUPAC name is (5'R,13'S)-11'-(4-heptylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one.

Molecular Properties

Compound Name(5'R,13'S)-11'-(4-heptylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
PubChem CID122577662
Molecular FormulaC33H46O4
Molecular Weight506.73 g/mol
Exact Mass506.34
IUPAC Name(5'R,13'S)-11'-(4-heptylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESCCCCCCCc1ccc(C2C[C@]3(C)C(=O)CCC3C3CC[C@@]4(O)CC5(CCC4=C23)OCCO5)cc1
InChIInChI=1S/C33H46O4/c1-3-4-5-6-7-8-23-9-11-24(12-10-23)26-21-31(2)27(13-14-29(31)34)25-15-17-32(35)22-33(36-19-20-37-33)18-16-28(32)30(25)26/h9-12,25-27,35H,3-8,13-22H2,1-2H3/t25?,26?,27?,31-,32+/m0/s1
InChIKeyVQFUPTCBEWBARY-BQBVPBKGSA-N
XLogP7.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5'R,13'S)-11'-(4-heptylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5'R,13'S)-11'-(4-heptylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The IUPAC name of (5'R,13'S)-11'-(4-heptylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one (CID 122577662) is (5'R,13'S)-11'-(4-heptylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one.
What is the SMILES notation for (5'R,13'S)-11'-(4-heptylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The canonical SMILES for (5'R,13'S)-11'-(4-heptylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one is CCCCCCCc1ccc(C2C[C@]3(C)C(=O)CCC3C3CC[C@@]4(O)CC5(CCC4=C23)OCCO5)cc1.
What is the InChIKey of (5'R,13'S)-11'-(4-heptylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The InChIKey is VQFUPTCBEWBARY-BQBVPBKGSA-N. The full InChI is InChI=1S/C33H46O4/c1-3-4-5-6-7-8-23-9-11-24(12-10-23)26-21-31(2)27(13-14-29(31)34)25-15-17-32(35)22-33(36-19-20-37-33)18-16-28(32)30(25)26/h9-12,25-27,35H,3-8,13-22H2,1-2H3/t25?,26?,27?,31-,32+/m0/s1.
What are the key properties of (5'R,13'S)-11'-(4-heptylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
(5'R,13'S)-11'-(4-heptylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one has a molecular weight of 506.73 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R,13'S)-11'-(4-heptylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one is sourced from PubChem (CID 122577662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).