3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-8',9',11'-triol

C21H28O6 — CID 123863844

IUPAC3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-8',9',11'-triol
SMILESCOc1ccc2c(c1)CCC1(O)C3CCC4(OCCO4)C3(C)CC(O)C21O
InChIInChI=1S/C21H28O6/c1-18-12-17(22)21(24)15-4-3-14(25-2)11-13(15)5-7-19(21,23)16(18)6-8-20(18)26-9-10-27-20/h3-4,11,16-17,22-24H,5-10,12H2,1-2H3
InChIKeyNORDFKAAPOGHIF-UHFFFAOYSA-N
MW376.45 g/mol
LogP1.48
Rot. Bonds1

About 3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-8',9',11'-triol

3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-8',9',11'-triol (PubChem CID 123863844) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is 3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-8',9',11'-triol.

Molecular Properties

Compound Name3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-8',9',11'-triol
PubChem CID123863844
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-8',9',11'-triol
SMILESCOc1ccc2c(c1)CCC1(O)C3CCC4(OCCO4)C3(C)CC(O)C21O
InChIInChI=1S/C21H28O6/c1-18-12-17(22)21(24)15-4-3-14(25-2)11-13(15)5-7-19(21,23)16(18)6-8-20(18)26-9-10-27-20/h3-4,11,16-17,22-24H,5-10,12H2,1-2H3
InChIKeyNORDFKAAPOGHIF-UHFFFAOYSA-N
XLogP1.48
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-8',9',11'-triol with MolForge

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Related Compounds

6-methoxy-3,3-dimethyl-1,2-dihydroindene
CID 22152285
(9'S,13'S,14'S)-3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]
CID 59913824
3-fluoro-6-methoxy-3-methyl-1,2-dihydroindene
CID 84718386
7-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-naphthalen-2-ol
CID 115511003
(8'S,9'S,13'S,14'S)-3'-methoxy-7',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-11'-one
CID 91602524
7-methoxyspiro[3,4-dihydro-2H-naphthalene-1,1'-cyclopropane]-2-ol
CID 115010787
2-cyclopropyl-6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol
CID 19261422
cyclopentyl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135117415
cis-methyl (1R,3S)-3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)cyclopentane-1-carboxylate
CID 163310104
7-methoxy-4-methyl-4-phenyl-2,3-dihydro-1H-naphthalene
CID 102291297
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(oxolan-3-yl)methanone
CID 135104833
7-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 11335200

Frequently Asked Questions

What is the IUPAC name of 3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-8',9',11'-triol?
The IUPAC name of 3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-8',9',11'-triol (CID 123863844) is 3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-8',9',11'-triol.
What is the SMILES notation for 3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-8',9',11'-triol?
The canonical SMILES for 3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-8',9',11'-triol is COc1ccc2c(c1)CCC1(O)C3CCC4(OCCO4)C3(C)CC(O)C21O.
What is the InChIKey of 3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-8',9',11'-triol?
The InChIKey is NORDFKAAPOGHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6/c1-18-12-17(22)21(24)15-4-3-14(25-2)11-13(15)5-7-19(21,23)16(18)6-8-20(18)26-9-10-27-20/h3-4,11,16-17,22-24H,5-10,12H2,1-2H3.
What are the key properties of 3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-8',9',11'-triol?
3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-8',9',11'-triol has a molecular weight of 376.45 g/mol, XLogP of 1.48, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-8',9',11'-triol is sourced from PubChem (CID 123863844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).