(8'R,9'S,13'S,14'S)-13'-ethyl-3'-methoxyspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene]

C22H28O3 — CID 125270837

IUPAC(8'R,9'S,13'S,14'S)-13'-ethyl-3'-methoxyspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene]
SMILESCC[C@]12CC[C@@H]3c4ccc(OC)cc4CC[C@H]3[C@@H]1C=CC21OCCO1
InChIInChI=1S/C22H28O3/c1-3-21-10-8-18-17-7-5-16(23-2)14-15(17)4-6-19(18)20(21)9-11-22(21)24-12-13-25-22/h5,7,9,11,14,18-20H,3-4,6,8,10,12-13H2,1-2H3/t18-,19-,20+,21+/m1/s1
InChIKeyKJKOKGRQNPTNOE-CGXNFDGLSA-N
MW340.46 g/mol
LogP4.46
Rot. Bonds2

About (8'R,9'S,13'S,14'S)-13'-ethyl-3'-methoxyspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene]

(8'R,9'S,13'S,14'S)-13'-ethyl-3'-methoxyspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene] (PubChem CID 125270837) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (8'R,9'S,13'S,14'S)-13'-ethyl-3'-methoxyspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene].

Molecular Properties

Compound Name(8'R,9'S,13'S,14'S)-13'-ethyl-3'-methoxyspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene]
PubChem CID125270837
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(8'R,9'S,13'S,14'S)-13'-ethyl-3'-methoxyspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene]
SMILESCC[C@]12CC[C@@H]3c4ccc(OC)cc4CC[C@H]3[C@@H]1C=CC21OCCO1
InChIInChI=1S/C22H28O3/c1-3-21-10-8-18-17-7-5-16(23-2)14-15(17)4-6-19(18)20(21)9-11-22(21)24-12-13-25-22/h5,7,9,11,14,18-20H,3-4,6,8,10,12-13H2,1-2H3/t18-,19-,20+,21+/m1/s1
InChIKeyKJKOKGRQNPTNOE-CGXNFDGLSA-N
XLogP4.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8'R,9'S,13'S,14'S)-13'-ethyl-3'-methoxyspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene] with MolForge

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

Launch Full Analysis

Related Compounds

13'-ethyl-3'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 145361466
(8R,9S,13S,14S)-13-ethyl-3-methoxy-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 14257189
(8R,9R,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 124638614
(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 163052602
(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 22796837
(13S)-3-methoxy-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54575269
(8R,9S,13S,14S,17R)-3-methoxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxetane]
CID 72793484
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxyphosphane
CID 144809032
(13S,17E)-3-methoxy-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 139263490
[(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methanol
CID 70474911
(8S,9S,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 14055916
(3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran
CID 125481159

Frequently Asked Questions

What is the IUPAC name of (8'R,9'S,13'S,14'S)-13'-ethyl-3'-methoxyspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene]?
The IUPAC name of (8'R,9'S,13'S,14'S)-13'-ethyl-3'-methoxyspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene] (CID 125270837) is (8'R,9'S,13'S,14'S)-13'-ethyl-3'-methoxyspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene].
What is the SMILES notation for (8'R,9'S,13'S,14'S)-13'-ethyl-3'-methoxyspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene]?
The canonical SMILES for (8'R,9'S,13'S,14'S)-13'-ethyl-3'-methoxyspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene] is CC[C@]12CC[C@@H]3c4ccc(OC)cc4CC[C@H]3[C@@H]1C=CC21OCCO1.
What is the InChIKey of (8'R,9'S,13'S,14'S)-13'-ethyl-3'-methoxyspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene]?
The InChIKey is KJKOKGRQNPTNOE-CGXNFDGLSA-N. The full InChI is InChI=1S/C22H28O3/c1-3-21-10-8-18-17-7-5-16(23-2)14-15(17)4-6-19(18)20(21)9-11-22(21)24-12-13-25-22/h5,7,9,11,14,18-20H,3-4,6,8,10,12-13H2,1-2H3/t18-,19-,20+,21+/m1/s1.
What are the key properties of (8'R,9'S,13'S,14'S)-13'-ethyl-3'-methoxyspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene]?
(8'R,9'S,13'S,14'S)-13'-ethyl-3'-methoxyspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene] has a molecular weight of 340.46 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8'R,9'S,13'S,14'S)-13'-ethyl-3'-methoxyspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene] is sourced from PubChem (CID 125270837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).