(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene]-3'-one

C21H26O3 — CID 59853541

IUPAC(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene]-3'-one
SMILESC[C@]12C=CC(=O)C=C1C=CC1C2CC[C@@]2(C)C1CCC21OCCO1
InChIInChI=1S/C21H26O3/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21/h3-5,8,13,16-18H,6-7,9-12H2,1-2H3/t16?,17?,18?,19-,20-/m0/s1
InChIKeyNHEVYNJDQIWZAO-OQPPHWFISA-N
MW326.44 g/mol
LogP3.81
Rot. Bonds

About (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene]-3'-one

(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene]-3'-one (PubChem CID 59853541) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene]-3'-one.

Molecular Properties

Compound Name(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene]-3'-one
PubChem CID59853541
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene]-3'-one
SMILESC[C@]12C=CC(=O)C=C1C=CC1C2CC[C@@]2(C)C1CCC21OCCO1
InChIInChI=1S/C21H26O3/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21/h3-5,8,13,16-18H,6-7,9-12H2,1-2H3/t16?,17?,18?,19-,20-/m0/s1
InChIKeyNHEVYNJDQIWZAO-OQPPHWFISA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene]-3'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene]-3'-one?
The IUPAC name of (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene]-3'-one (CID 59853541) is (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene]-3'-one.
What is the SMILES notation for (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene]-3'-one?
The canonical SMILES for (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene]-3'-one is C[C@]12C=CC(=O)C=C1C=CC1C2CC[C@@]2(C)C1CCC21OCCO1.
What is the InChIKey of (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene]-3'-one?
The InChIKey is NHEVYNJDQIWZAO-OQPPHWFISA-N. The full InChI is InChI=1S/C21H26O3/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21/h3-5,8,13,16-18H,6-7,9-12H2,1-2H3/t16?,17?,18?,19-,20-/m0/s1.
What are the key properties of (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene]-3'-one?
(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene]-3'-one has a molecular weight of 326.44 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene]-3'-one is sourced from PubChem (CID 59853541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).