3-(6,10,13-trimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine

C27H35NO2 — CID 77405728

IUPAC3-(6,10,13-trimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine
SMILESCC1=C2CC3(CCC2(C)C2CCC4(C)C(c5cccnc5)=CCC4C2C1)OCCO3
InChIInChI=1S/C27H35NO2/c1-18-15-20-22-7-6-21(19-5-4-12-28-17-19)25(22,2)9-8-23(20)26(3)10-11-27(16-24(18)26)29-13-14-30-27/h4-6,12,17,20,22-23H,7-11,13-16H2,1-3H3
InChIKeyPSQIEWKGAZSQBY-UHFFFAOYSA-N
MW405.58 g/mol
LogP6.17
Rot. Bonds1

About 3-(6,10,13-trimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine

3-(6,10,13-trimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine (PubChem CID 77405728) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is 3-(6,10,13-trimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine.

Molecular Properties

Compound Name3-(6,10,13-trimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine
PubChem CID77405728
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Name3-(6,10,13-trimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine
SMILESCC1=C2CC3(CCC2(C)C2CCC4(C)C(c5cccnc5)=CCC4C2C1)OCCO3
InChIInChI=1S/C27H35NO2/c1-18-15-20-22-7-6-21(19-5-4-12-28-17-19)25(22,2)9-8-23(20)26(3)10-11-27(16-24(18)26)29-13-14-30-27/h4-6,12,17,20,22-23H,7-11,13-16H2,1-3H3
InChIKeyPSQIEWKGAZSQBY-UHFFFAOYSA-N
XLogP6.17
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(6,10,13-trimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine with MolForge

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Related Compounds

10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 123880316
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-6-carboxamide
CID 118691578
3-[(2S,8S,11R,12S,16S)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-15-yl]pyridine
CID 57387680
(3S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129460385
(2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine
CID 118523835
(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 57385658
3-[10,13-dimethyl-3-(2-methylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;ethane
CID 171539051
(3aR,3bS,5aS,8aS,8bS)-1,3a,5a-trimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-2H-indeno[5,4-e]indole
CID 53311671
3-(2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-14-enyl)pyridine
CID 76533728
3-[(3S,10S,13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine
CID 122644566
[(3S,10R,13S)-13-methyl-17-pyridin-3-yl-10-(trideuteriomethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 140959469
(10S,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146157849

Frequently Asked Questions

What is the IUPAC name of 3-(6,10,13-trimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine?
The IUPAC name of 3-(6,10,13-trimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine (CID 77405728) is 3-(6,10,13-trimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine.
What is the SMILES notation for 3-(6,10,13-trimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine?
The canonical SMILES for 3-(6,10,13-trimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine is CC1=C2CC3(CCC2(C)C2CCC4(C)C(c5cccnc5)=CCC4C2C1)OCCO3.
What is the InChIKey of 3-(6,10,13-trimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine?
The InChIKey is PSQIEWKGAZSQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO2/c1-18-15-20-22-7-6-21(19-5-4-12-28-17-19)25(22,2)9-8-23(20)26(3)10-11-27(16-24(18)26)29-13-14-30-27/h4-6,12,17,20,22-23H,7-11,13-16H2,1-3H3.
What are the key properties of 3-(6,10,13-trimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine?
3-(6,10,13-trimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine has a molecular weight of 405.58 g/mol, XLogP of 6.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,10,13-trimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine is sourced from PubChem (CID 77405728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).