(8'R,9'S,10'S,13'S,14'S)-1'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene]-17'-one

C27H34O4 — CID 54332727

IUPAC(8'R,9'S,10'S,13'S,14'S)-1'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene]-17'-one
SMILESCOc1ccc(C2=CC3(CC4CC[C@@H]5[C@H](CC[C@]6(C)C(=O)CC[C@@H]56)[C@@H]24)OCCO3)cc1
InChIInChI=1S/C27H34O4/c1-26-12-11-21-20(23(26)9-10-24(26)28)8-5-18-15-27(30-13-14-31-27)16-22(25(18)21)17-3-6-19(29-2)7-4-17/h3-4,6-7,16,18,20-21,23,25H,5,8-15H2,1-2H3/t18?,20-,21+,23+,25+,26+/m1/s1
InChIKeySZLYUEUFJDSKKI-KQDQRWSJSA-N
MW422.57 g/mol
LogP5.26
Rot. Bonds2

About (8'R,9'S,10'S,13'S,14'S)-1'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene]-17'-one

(8'R,9'S,10'S,13'S,14'S)-1'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene]-17'-one (PubChem CID 54332727) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is (8'R,9'S,10'S,13'S,14'S)-1'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene]-17'-one.

Molecular Properties

Compound Name(8'R,9'S,10'S,13'S,14'S)-1'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene]-17'-one
PubChem CID54332727
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Name(8'R,9'S,10'S,13'S,14'S)-1'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene]-17'-one
SMILESCOc1ccc(C2=CC3(CC4CC[C@@H]5[C@H](CC[C@]6(C)C(=O)CC[C@@H]56)[C@@H]24)OCCO3)cc1
InChIInChI=1S/C27H34O4/c1-26-12-11-21-20(23(26)9-10-24(26)28)8-5-18-15-27(30-13-14-31-27)16-22(25(18)21)17-3-6-19(29-2)7-4-17/h3-4,6-7,16,18,20-21,23,25H,5,8-15H2,1-2H3/t18?,20-,21+,23+,25+,26+/m1/s1
InChIKeySZLYUEUFJDSKKI-KQDQRWSJSA-N
XLogP5.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8'R,9'S,10'S,13'S,14'S)-1'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene]-17'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8'R,9'S,10'S,13'S,14'S)-1'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene]-17'-one?
The IUPAC name of (8'R,9'S,10'S,13'S,14'S)-1'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene]-17'-one (CID 54332727) is (8'R,9'S,10'S,13'S,14'S)-1'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene]-17'-one.
What is the SMILES notation for (8'R,9'S,10'S,13'S,14'S)-1'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene]-17'-one?
The canonical SMILES for (8'R,9'S,10'S,13'S,14'S)-1'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene]-17'-one is COc1ccc(C2=CC3(CC4CC[C@@H]5[C@H](CC[C@]6(C)C(=O)CC[C@@H]56)[C@@H]24)OCCO3)cc1.
What is the InChIKey of (8'R,9'S,10'S,13'S,14'S)-1'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene]-17'-one?
The InChIKey is SZLYUEUFJDSKKI-KQDQRWSJSA-N. The full InChI is InChI=1S/C27H34O4/c1-26-12-11-21-20(23(26)9-10-24(26)28)8-5-18-15-27(30-13-14-31-27)16-22(25(18)21)17-3-6-19(29-2)7-4-17/h3-4,6-7,16,18,20-21,23,25H,5,8-15H2,1-2H3/t18?,20-,21+,23+,25+,26+/m1/s1.
What are the key properties of (8'R,9'S,10'S,13'S,14'S)-1'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene]-17'-one?
(8'R,9'S,10'S,13'S,14'S)-1'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene]-17'-one has a molecular weight of 422.57 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8'R,9'S,10'S,13'S,14'S)-1'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene]-17'-one is sourced from PubChem (CID 54332727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).