17-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3-[5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

C46H76O16 — CID 163101964

About 17-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3-[5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

17-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3-[5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde (PubChem CID 163101964) has the molecular formula C46H76O16 and a molecular weight of 885.10 g/mol. Its IUPAC name is 17-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3-[5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.

Molecular Properties

• Compound Name: 17-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3-[5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
• PubChem CID: 163101964
• Molecular Formula: C46H76O16
• Molecular Weight: 885.10 g/mol
• Exact Mass: 884.51
• IUPAC Name: 17-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3-[5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
• SMILES: CC(C)=CCCC(O)(CO)C1CCC2(C)C1CCC1C3(C=O)CCC(OC4OCC(O)C(OC5OC(C)C(O)C(O)C5O)C4OC4OCC(O)C(O)C4O)C(C)(C)C3CCC12C
• InChI: InChI=1S/C46H76O16/c1-23(2)9-8-15-46(56,22-48)26-12-16-43(6)25(26)10-11-30-44(43,7)17-13-29-42(4,5)31(14-18-45(29,30)21-47)60-41-38(62-39-35(54)33(52)27(49)19-57-39)37(28(50)20-58-41)61-40-36(55)34(53)32(51)24(3)59-40/h9,21,24-41,48-56H,8,10-20,22H2,1-7H3
• InChIKey: AIRVFIJLSBMNRY-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 254.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.10
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3-[5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?

The IUPAC name of 17-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3-[5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde (CID 163101964) is 17-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3-[5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.

What is the SMILES notation for 17-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3-[5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?

The canonical SMILES for 17-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3-[5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde is CC(C)=CCCC(O)(CO)C1CCC2(C)C1CCC1C3(C=O)CCC(OC4OCC(O)C(OC5OC(C)C(O)C(O)C5O)C4OC4OCC(O)C(O)C4O)C(C)(C)C3CCC12C.

What is the InChIKey of 17-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3-[5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?

The InChIKey is AIRVFIJLSBMNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H76O16/c1-23(2)9-8-15-46(56,22-48)26-12-16-43(6)25(26)10-11-30-44(43,7)17-13-29-42(4,5)31(14-18-45(29,30)21-47)60-41-38(62-39-35(54)33(52)27(49)19-57-39)37(28(50)20-58-41)61-40-36(55)34(53)32(51)24(3)59-40/h9,21,24-41,48-56H,8,10-20,22H2,1-7H3.

What are the key properties of 17-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3-[5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?

17-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3-[5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde has a molecular weight of 885.10 g/mol, XLogP of 1.46, 12 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3-[5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde is sourced from PubChem (CID 163101964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).