(3S,5S,8R,9S,10S,13R,14S,17R)-3-[[(2R,3aR,4R,6R,7aS)-2,4-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-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

C31H44O9 — CID 124939331

About (3S,5S,8R,9S,10S,13R,14S,17R)-3-[[(2R,3aR,4R,6R,7aS)-2,4-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-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

(3S,5S,8R,9S,10S,13R,14S,17R)-3-[[(2R,3aR,4R,6R,7aS)-2,4-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-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 124939331) has the molecular formula C31H44O9 and a molecular weight of 560.68 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13R,14S,17R)-3-[[(2R,3aR,4R,6R,7aS)-2,4-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-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: (3S,5S,8R,9S,10S,13R,14S,17R)-3-[[(2R,3aR,4R,6R,7aS)-2,4-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-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: 124939331
• Molecular Formula: C31H44O9
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.30
• IUPAC Name: (3S,5S,8R,9S,10S,13R,14S,17R)-3-[[(2R,3aR,4R,6R,7aS)-2,4-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-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: C[C@H]1O[C@H]2[C@H](C[C@H](O[C@H]3CC[C@]4(C=O)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)O[C@@H]2C)O1
• InChI: InChI=1S/C31H44O9/c1-17-27-24(38-18(2)39-27)13-26(37-17)40-20-4-9-29(16-32)22-5-8-28(3)21(19-12-25(33)36-15-19)7-11-31(28,35)23(22)6-10-30(29,34)14-20/h12,16-18,20-24,26-27,34-35H,4-11,13-15H2,1-3H3/t17-,18-,20+,21-,22+,23-,24+,26+,27-,28-,29+,30+,31+/m1/s1
• InChIKey: RRGPUUFGJJYJRK-VHLIYFDBSA-N
• XLogP: 3.19
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	3.19
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 (3S,5S,8R,9S,10S,13R,14S,17R)-3-[[(2R,3aR,4R,6R,7aS)-2,4-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-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 (3S,5S,8R,9S,10S,13R,14S,17R)-3-[[(2R,3aR,4R,6R,7aS)-2,4-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-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 124939331) is (3S,5S,8R,9S,10S,13R,14S,17R)-3-[[(2R,3aR,4R,6R,7aS)-2,4-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-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 (3S,5S,8R,9S,10S,13R,14S,17R)-3-[[(2R,3aR,4R,6R,7aS)-2,4-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-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 (3S,5S,8R,9S,10S,13R,14S,17R)-3-[[(2R,3aR,4R,6R,7aS)-2,4-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-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 C[C@H]1O[C@H]2[C@H](C[C@H](O[C@H]3CC[C@]4(C=O)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)O[C@@H]2C)O1.

What is the InChIKey of (3S,5S,8R,9S,10S,13R,14S,17R)-3-[[(2R,3aR,4R,6R,7aS)-2,4-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-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 RRGPUUFGJJYJRK-VHLIYFDBSA-N. The full InChI is InChI=1S/C31H44O9/c1-17-27-24(38-18(2)39-27)13-26(37-17)40-20-4-9-29(16-32)22-5-8-28(3)21(19-12-25(33)36-15-19)7-11-31(28,35)23(22)6-10-30(29,34)14-20/h12,16-18,20-24,26-27,34-35H,4-11,13-15H2,1-3H3/t17-,18-,20+,21-,22+,23-,24+,26+,27-,28-,29+,30+,31+/m1/s1.

What are the key properties of (3S,5S,8R,9S,10S,13R,14S,17R)-3-[[(2R,3aR,4R,6R,7aS)-2,4-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-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?

(3S,5S,8R,9S,10S,13R,14S,17R)-3-[[(2R,3aR,4R,6R,7aS)-2,4-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-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 560.68 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,8R,9S,10S,13R,14S,17R)-3-[[(2R,3aR,4R,6R,7aS)-2,4-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-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 124939331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).