(3R,5S,8R,9S,10S,13R,14S,17S)-3-[[(2R,3aR,4S,6R,7aR)-2-ethyl-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

C33H48O9 — CID 124904702

About (3R,5S,8R,9S,10S,13R,14S,17S)-3-[[(2R,3aR,4S,6R,7aR)-2-ethyl-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

(3R,5S,8R,9S,10S,13R,14S,17S)-3-[[(2R,3aR,4S,6R,7aR)-2-ethyl-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 124904702) has the molecular formula C33H48O9 and a molecular weight of 588.74 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13R,14S,17S)-3-[[(2R,3aR,4S,6R,7aR)-2-ethyl-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: (3R,5S,8R,9S,10S,13R,14S,17S)-3-[[(2R,3aR,4S,6R,7aR)-2-ethyl-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: 124904702
• Molecular Formula: C33H48O9
• Molecular Weight: 588.74 g/mol
• Exact Mass: 588.33
• IUPAC Name: (3R,5S,8R,9S,10S,13R,14S,17S)-3-[[(2R,3aR,4S,6R,7aR)-2-ethyl-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: CC[C@@]1(C)O[C@@H]2[C@H](C)O[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)C[C@H]2O1
• InChI: InChI=1S/C33H48O9/c1-5-30(4)41-25-15-27(39-19(2)28(25)42-30)40-21-6-11-31(18-34)23-7-10-29(3)22(20-14-26(35)38-17-20)9-13-33(29,37)24(23)8-12-32(31,36)16-21/h14,18-19,21-25,27-28,36-37H,5-13,15-17H2,1-4H3/t19-,21+,22-,23-,24+,25+,27-,28+,29+,30+,31-,32-,33-/m0/s1
• InChIKey: AREVVFYJJNACSQ-RORWFTIMSA-N
• XLogP: 3.97
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.74
LogP ≤ 5	3.97
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,8R,9S,10S,13R,14S,17S)-3-[[(2R,3aR,4S,6R,7aR)-2-ethyl-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 (3R,5S,8R,9S,10S,13R,14S,17S)-3-[[(2R,3aR,4S,6R,7aR)-2-ethyl-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 124904702) is (3R,5S,8R,9S,10S,13R,14S,17S)-3-[[(2R,3aR,4S,6R,7aR)-2-ethyl-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 (3R,5S,8R,9S,10S,13R,14S,17S)-3-[[(2R,3aR,4S,6R,7aR)-2-ethyl-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 (3R,5S,8R,9S,10S,13R,14S,17S)-3-[[(2R,3aR,4S,6R,7aR)-2-ethyl-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 CC[C@@]1(C)O[C@@H]2[C@H](C)O[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)C[C@H]2O1.

What is the InChIKey of (3R,5S,8R,9S,10S,13R,14S,17S)-3-[[(2R,3aR,4S,6R,7aR)-2-ethyl-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 AREVVFYJJNACSQ-RORWFTIMSA-N. The full InChI is InChI=1S/C33H48O9/c1-5-30(4)41-25-15-27(39-19(2)28(25)42-30)40-21-6-11-31(18-34)23-7-10-29(3)22(20-14-26(35)38-17-20)9-13-33(29,37)24(23)8-12-32(31,36)16-21/h14,18-19,21-25,27-28,36-37H,5-13,15-17H2,1-4H3/t19-,21+,22-,23-,24+,25+,27-,28+,29+,30+,31-,32-,33-/m0/s1.

What are the key properties of (3R,5S,8R,9S,10S,13R,14S,17S)-3-[[(2R,3aR,4S,6R,7aR)-2-ethyl-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?

(3R,5S,8R,9S,10S,13R,14S,17S)-3-[[(2R,3aR,4S,6R,7aR)-2-ethyl-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 588.74 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8R,9S,10S,13R,14S,17S)-3-[[(2R,3aR,4S,6R,7aR)-2-ethyl-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 124904702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).