(3R,5S,10S,13R,14S,17R)-3-[(3aR,6R)-4,4'-dimethylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

C36H52O9 — CID 11967830

About (3R,5S,10S,13R,14S,17R)-3-[(3aR,6R)-4,4'-dimethylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

(3R,5S,10S,13R,14S,17R)-3-[(3aR,6R)-4,4'-dimethylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde (PubChem CID 11967830) has the molecular formula C36H52O9 and a molecular weight of 628.80 g/mol. Its IUPAC name is (3R,5S,10S,13R,14S,17R)-3-[(3aR,6R)-4,4'-dimethylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.

Molecular Properties

• Compound Name: (3R,5S,10S,13R,14S,17R)-3-[(3aR,6R)-4,4'-dimethylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
• PubChem CID: 11967830
• Molecular Formula: C36H52O9
• Molecular Weight: 628.80 g/mol
• Exact Mass: 628.36
• IUPAC Name: (3R,5S,10S,13R,14S,17R)-3-[(3aR,6R)-4,4'-dimethylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
• SMILES: CC1CCC2(CC1)OC1C[C@H](O[C@@H]3CC[C@]4(C=O)C5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)C5CC[C@]4(O)C3)OC(C)[C@H]1O2
• InChI: InChI=1S/C36H52O9/c1-21-4-13-35(14-5-21)44-28-17-30(42-22(2)31(28)45-35)43-24-6-11-33(20-37)26-7-10-32(3)25(23-16-29(38)41-19-23)9-15-36(32,40)27(26)8-12-34(33,39)18-24/h16,20-22,24-28,30-31,39-40H,4-15,17-19H2,1-3H3/t21?,22?,24-,25-,26?,27?,28?,30+,31-,32-,33+,34+,35?,36+/m1/s1
• InChIKey: LZGDYJHUXQMIQY-ROWVLVQPSA-N
• XLogP: 4.75
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.80
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S,10S,13R,14S,17R)-3-[(3aR,6R)-4,4'-dimethylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?

The IUPAC name of (3R,5S,10S,13R,14S,17R)-3-[(3aR,6R)-4,4'-dimethylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde (CID 11967830) is (3R,5S,10S,13R,14S,17R)-3-[(3aR,6R)-4,4'-dimethylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.

What is the SMILES notation for (3R,5S,10S,13R,14S,17R)-3-[(3aR,6R)-4,4'-dimethylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?

The canonical SMILES for (3R,5S,10S,13R,14S,17R)-3-[(3aR,6R)-4,4'-dimethylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde is CC1CCC2(CC1)OC1C[C@H](O[C@@H]3CC[C@]4(C=O)C5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)C5CC[C@]4(O)C3)OC(C)[C@H]1O2.

What is the InChIKey of (3R,5S,10S,13R,14S,17R)-3-[(3aR,6R)-4,4'-dimethylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?

The InChIKey is LZGDYJHUXQMIQY-ROWVLVQPSA-N. The full InChI is InChI=1S/C36H52O9/c1-21-4-13-35(14-5-21)44-28-17-30(42-22(2)31(28)45-35)43-24-6-11-33(20-37)26-7-10-32(3)25(23-16-29(38)41-19-23)9-15-36(32,40)27(26)8-12-34(33,39)18-24/h16,20-22,24-28,30-31,39-40H,4-15,17-19H2,1-3H3/t21?,22?,24-,25-,26?,27?,28?,30+,31-,32-,33+,34+,35?,36+/m1/s1.

What are the key properties of (3R,5S,10S,13R,14S,17R)-3-[(3aR,6R)-4,4'-dimethylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?

(3R,5S,10S,13R,14S,17R)-3-[(3aR,6R)-4,4'-dimethylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde has a molecular weight of 628.80 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,10S,13R,14S,17R)-3-[(3aR,6R)-4,4'-dimethylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde is sourced from PubChem (CID 11967830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).