(8S,13S,14S,17S)-17-acetyl-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde

C23H30O4 — CID 18397136

IUPAC(8S,13S,14S,17S)-17-acetyl-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde
SMILESCC(=O)[C@@]1(C=O)CC[C@H]2[C@@H]3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]21C
InChIInChI=1S/C23H30O4/c1-15(25)22(14-24)9-7-20-19-4-3-16-13-23(26-11-12-27-23)10-6-17(16)18(19)5-8-21(20,22)2/h5,14,19-20H,3-4,6-13H2,1-2H3/t19-,20+,21+,22+/m1/s1
InChIKeyCILFELXJSXQUQW-MLNNCEHLSA-N
MW370.49 g/mol
LogP4.14
Rot. Bonds2

About (8S,13S,14S,17S)-17-acetyl-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde

(8S,13S,14S,17S)-17-acetyl-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde (PubChem CID 18397136) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is (8S,13S,14S,17S)-17-acetyl-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde.

Molecular Properties

Compound Name(8S,13S,14S,17S)-17-acetyl-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde
PubChem CID18397136
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name(8S,13S,14S,17S)-17-acetyl-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde
SMILESCC(=O)[C@@]1(C=O)CC[C@H]2[C@@H]3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]21C
InChIInChI=1S/C23H30O4/c1-15(25)22(14-24)9-7-20-19-4-3-16-13-23(26-11-12-27-23)10-6-17(16)18(19)5-8-21(20,22)2/h5,14,19-20H,3-4,6-13H2,1-2H3/t19-,20+,21+,22+/m1/s1
InChIKeyCILFELXJSXQUQW-MLNNCEHLSA-N
XLogP4.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (8S,13S,14S,17S)-17-acetyl-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S,17S)-17-acetyl-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde?
The IUPAC name of (8S,13S,14S,17S)-17-acetyl-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde (CID 18397136) is (8S,13S,14S,17S)-17-acetyl-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde.
What is the SMILES notation for (8S,13S,14S,17S)-17-acetyl-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde?
The canonical SMILES for (8S,13S,14S,17S)-17-acetyl-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde is CC(=O)[C@@]1(C=O)CC[C@H]2[C@@H]3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]21C.
What is the InChIKey of (8S,13S,14S,17S)-17-acetyl-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde?
The InChIKey is CILFELXJSXQUQW-MLNNCEHLSA-N. The full InChI is InChI=1S/C23H30O4/c1-15(25)22(14-24)9-7-20-19-4-3-16-13-23(26-11-12-27-23)10-6-17(16)18(19)5-8-21(20,22)2/h5,14,19-20H,3-4,6-13H2,1-2H3/t19-,20+,21+,22+/m1/s1.
What are the key properties of (8S,13S,14S,17S)-17-acetyl-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde?
(8S,13S,14S,17S)-17-acetyl-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde has a molecular weight of 370.49 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S,17S)-17-acetyl-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbaldehyde is sourced from PubChem (CID 18397136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).