10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]

C21H34O2 — CID 567563

IUPAC10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
SMILESCC12CCCCC1CCC1C2CCC2(C)C1CCC21OCCO1
InChIInChI=1S/C21H34O2/c1-19-10-4-3-5-15(19)6-7-16-17(19)8-11-20(2)18(16)9-12-21(20)22-13-14-23-21/h15-18H,3-14H2,1-2H3
InChIKeyHYRVUPNSVAXEHE-UHFFFAOYSA-N
MW318.50 g/mol
LogP5.16
Rot. Bonds

About 10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]

10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane] (PubChem CID 567563) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane].

Molecular Properties

Compound Name10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
PubChem CID567563
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
SMILESCC12CCCCC1CCC1C2CCC2(C)C1CCC21OCCO1
InChIInChI=1S/C21H34O2/c1-19-10-4-3-5-15(19)6-7-16-17(19)8-11-20(2)18(16)9-12-21(20)22-13-14-23-21/h15-18H,3-14H2,1-2H3
InChIKeyHYRVUPNSVAXEHE-UHFFFAOYSA-N
XLogP5.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]?
The IUPAC name of 10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane] (CID 567563) is 10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane].
What is the SMILES notation for 10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]?
The canonical SMILES for 10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane] is CC12CCCCC1CCC1C2CCC2(C)C1CCC21OCCO1.
What is the InChIKey of 10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]?
The InChIKey is HYRVUPNSVAXEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-19-10-4-3-5-15(19)6-7-16-17(19)8-11-20(2)18(16)9-12-21(20)22-13-14-23-21/h15-18H,3-14H2,1-2H3.
What are the key properties of 10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]?
10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane] has a molecular weight of 318.50 g/mol, XLogP of 5.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane] is sourced from PubChem (CID 567563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).