(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthrene]-3'-ol

C21H28O3 — CID 59853538

IUPAC(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthrene]-3'-ol
SMILESC[C@]12C=CC(O)CC1=CCC1C2CC[C@@]2(C)C1C=CC21OCCO1
InChIInChI=1S/C21H28O3/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/h3,5,7-8,10,15-18,22H,4,6,9,11-13H2,1-2H3/t15?,16?,17?,18?,19-,20-/m0/s1
InChIKeyWKYVGESWCGUAKW-RZXUBOOQSA-N
MW328.45 g/mol
LogP3.61
Rot. Bonds

About (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthrene]-3'-ol

(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthrene]-3'-ol (PubChem CID 59853538) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthrene]-3'-ol.

Molecular Properties

Compound Name(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthrene]-3'-ol
PubChem CID59853538
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthrene]-3'-ol
SMILESC[C@]12C=CC(O)CC1=CCC1C2CC[C@@]2(C)C1C=CC21OCCO1
InChIInChI=1S/C21H28O3/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/h3,5,7-8,10,15-18,22H,4,6,9,11-13H2,1-2H3/t15?,16?,17?,18?,19-,20-/m0/s1
InChIKeyWKYVGESWCGUAKW-RZXUBOOQSA-N
XLogP3.61
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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'-3,4,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthrene]-3'-ol?
The IUPAC name of (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthrene]-3'-ol (CID 59853538) is (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthrene]-3'-ol.
What is the SMILES notation for (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthrene]-3'-ol?
The canonical SMILES for (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthrene]-3'-ol is C[C@]12C=CC(O)CC1=CCC1C2CC[C@@]2(C)C1C=CC21OCCO1.
What is the InChIKey of (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthrene]-3'-ol?
The InChIKey is WKYVGESWCGUAKW-RZXUBOOQSA-N. The full InChI is InChI=1S/C21H28O3/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/h3,5,7-8,10,15-18,22H,4,6,9,11-13H2,1-2H3/t15?,16?,17?,18?,19-,20-/m0/s1.
What are the key properties of (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthrene]-3'-ol?
(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthrene]-3'-ol has a molecular weight of 328.45 g/mol, XLogP of 3.61, 0 rotatable bonds, 1 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'-3,4,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthrene]-3'-ol is sourced from PubChem (CID 59853538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).