(3R,5S,10S,13R,14S,17R)-3-[[(3aR,6R)-2,4-dimethyl-2-phenyl-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

C37H48O9 — CID 11967822

About (3R,5S,10S,13R,14S,17R)-3-[[(3aR,6R)-2,4-dimethyl-2-phenyl-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,10S,13R,14S,17R)-3-[[(3aR,6R)-2,4-dimethyl-2-phenyl-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 11967822) has the molecular formula C37H48O9 and a molecular weight of 636.78 g/mol. Its IUPAC name is (3R,5S,10S,13R,14S,17R)-3-[[(3aR,6R)-2,4-dimethyl-2-phenyl-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,10S,13R,14S,17R)-3-[[(3aR,6R)-2,4-dimethyl-2-phenyl-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: 11967822
• Molecular Formula: C37H48O9
• Molecular Weight: 636.78 g/mol
• Exact Mass: 636.33
• IUPAC Name: (3R,5S,10S,13R,14S,17R)-3-[[(3aR,6R)-2,4-dimethyl-2-phenyl-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: CC1O[C@@H](O[C@@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)CC2OC(C)(c3ccccc3)O[C@H]12
• InChI: InChI=1S/C37H48O9/c1-22-32-29(45-34(3,46-32)24-7-5-4-6-8-24)18-31(43-22)44-25-9-14-35(21-38)27-10-13-33(2)26(23-17-30(39)42-20-23)12-16-37(33,41)28(27)11-15-36(35,40)19-25/h4-8,17,21-22,25-29,31-32,40-41H,9-16,18-20H2,1-3H3/t22?,25-,26-,27?,28?,29?,31+,32-,33-,34?,35+,36+,37+/m1/s1
• InChIKey: PVAIXHBTRMCOBL-RPBZIGNKSA-N
• XLogP: 4.71
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.78
LogP ≤ 5	4.71
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)-2,4-dimethyl-2-phenyl-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,10S,13R,14S,17R)-3-[[(3aR,6R)-2,4-dimethyl-2-phenyl-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 11967822) is (3R,5S,10S,13R,14S,17R)-3-[[(3aR,6R)-2,4-dimethyl-2-phenyl-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,10S,13R,14S,17R)-3-[[(3aR,6R)-2,4-dimethyl-2-phenyl-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,10S,13R,14S,17R)-3-[[(3aR,6R)-2,4-dimethyl-2-phenyl-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 CC1O[C@@H](O[C@@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)CC2OC(C)(c3ccccc3)O[C@H]12.

What is the InChIKey of (3R,5S,10S,13R,14S,17R)-3-[[(3aR,6R)-2,4-dimethyl-2-phenyl-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 PVAIXHBTRMCOBL-RPBZIGNKSA-N. The full InChI is InChI=1S/C37H48O9/c1-22-32-29(45-34(3,46-32)24-7-5-4-6-8-24)18-31(43-22)44-25-9-14-35(21-38)27-10-13-33(2)26(23-17-30(39)42-20-23)12-16-37(33,41)28(27)11-15-36(35,40)19-25/h4-8,17,21-22,25-29,31-32,40-41H,9-16,18-20H2,1-3H3/t22?,25-,26-,27?,28?,29?,31+,32-,33-,34?,35+,36+,37+/m1/s1.

What are the key properties of (3R,5S,10S,13R,14S,17R)-3-[[(3aR,6R)-2,4-dimethyl-2-phenyl-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,10S,13R,14S,17R)-3-[[(3aR,6R)-2,4-dimethyl-2-phenyl-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 636.78 g/mol, XLogP of 4.71, 5 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)-2,4-dimethyl-2-phenyl-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 11967822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).