(8S,9S,10S,13S,14S,17S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-10-carbaldehyde

C25H36O5 — CID 14695939

IUPAC(8S,9S,10S,13S,14S,17S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-10-carbaldehyde
SMILESCC1([C@H]2CC[C@H]3[C@@H]4CC=C5CC6(CC[C@]5(C=O)[C@H]4CC[C@]23C)OCCO6)OCCO1
InChIInChI=1S/C25H36O5/c1-22-8-7-20-18(19(22)5-6-21(22)23(2)27-11-12-28-23)4-3-17-15-25(29-13-14-30-25)10-9-24(17,20)16-26/h3,16,18-21H,4-15H2,1-2H3/t18-,19-,20-,21-,22-,24+/m0/s1
InChIKeyOTIIVJMOQBAZMI-JSFPSQRZSA-N
MW416.56 g/mol
LogP4.25
Rot. Bonds2

About (8S,9S,10S,13S,14S,17S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-10-carbaldehyde

(8S,9S,10S,13S,14S,17S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-10-carbaldehyde (PubChem CID 14695939) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is (8S,9S,10S,13S,14S,17S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-10-carbaldehyde.

Molecular Properties

Compound Name(8S,9S,10S,13S,14S,17S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-10-carbaldehyde
PubChem CID14695939
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name(8S,9S,10S,13S,14S,17S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-10-carbaldehyde
SMILESCC1([C@H]2CC[C@H]3[C@@H]4CC=C5CC6(CC[C@]5(C=O)[C@H]4CC[C@]23C)OCCO6)OCCO1
InChIInChI=1S/C25H36O5/c1-22-8-7-20-18(19(22)5-6-21(22)23(2)27-11-12-28-23)4-3-17-15-25(29-13-14-30-25)10-9-24(17,20)16-26/h3,16,18-21H,4-15H2,1-2H3/t18-,19-,20-,21-,22-,24+/m0/s1
InChIKeyOTIIVJMOQBAZMI-JSFPSQRZSA-N
XLogP4.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8S,9S,10S,13S,14S,17S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-10-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13S,14S,17S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-10-carbaldehyde?
The IUPAC name of (8S,9S,10S,13S,14S,17S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-10-carbaldehyde (CID 14695939) is (8S,9S,10S,13S,14S,17S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-10-carbaldehyde.
What is the SMILES notation for (8S,9S,10S,13S,14S,17S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-10-carbaldehyde?
The canonical SMILES for (8S,9S,10S,13S,14S,17S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-10-carbaldehyde is CC1([C@H]2CC[C@H]3[C@@H]4CC=C5CC6(CC[C@]5(C=O)[C@H]4CC[C@]23C)OCCO6)OCCO1.
What is the InChIKey of (8S,9S,10S,13S,14S,17S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-10-carbaldehyde?
The InChIKey is OTIIVJMOQBAZMI-JSFPSQRZSA-N. The full InChI is InChI=1S/C25H36O5/c1-22-8-7-20-18(19(22)5-6-21(22)23(2)27-11-12-28-23)4-3-17-15-25(29-13-14-30-25)10-9-24(17,20)16-26/h3,16,18-21H,4-15H2,1-2H3/t18-,19-,20-,21-,22-,24+/m0/s1.
What are the key properties of (8S,9S,10S,13S,14S,17S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-10-carbaldehyde?
(8S,9S,10S,13S,14S,17S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-10-carbaldehyde has a molecular weight of 416.56 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13S,14S,17S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-10-carbaldehyde is sourced from PubChem (CID 14695939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).