17-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3-[3,5-dihydroxy-4-(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

C40H66O12 — CID 72681332

About 17-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3-[3,5-dihydroxy-4-(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-[3,5-dihydroxy-4-(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 72681332) has the molecular formula C40H66O12 and a molecular weight of 738.96 g/mol. Its IUPAC name is 17-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3-[3,5-dihydroxy-4-(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-[3,5-dihydroxy-4-(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: 72681332
• Molecular Formula: C40H66O12
• Molecular Weight: 738.96 g/mol
• Exact Mass: 738.46
• IUPAC Name: 17-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3-[3,5-dihydroxy-4-(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(OC5OCC(O)C(O)C5O)C4O)C(C)(C)C3CCC12C
• InChI: InChI=1S/C40H66O12/c1-22(2)8-7-14-40(48,21-42)24-11-15-37(5)23(24)9-10-28-38(37,6)16-12-27-36(3,4)29(13-17-39(27,28)20-41)51-35-32(47)33(26(44)19-50-35)52-34-31(46)30(45)25(43)18-49-34/h8,20,23-35,42-48H,7,9-19,21H2,1-6H3
• InChIKey: KILAXXHBIAMHHA-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 195.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.96
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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-[3,5-dihydroxy-4-(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-[3,5-dihydroxy-4-(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 72681332) is 17-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3-[3,5-dihydroxy-4-(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-[3,5-dihydroxy-4-(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-[3,5-dihydroxy-4-(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(OC5OCC(O)C(O)C5O)C4O)C(C)(C)C3CCC12C.

What is the InChIKey of 17-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3-[3,5-dihydroxy-4-(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 KILAXXHBIAMHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66O12/c1-22(2)8-7-14-40(48,21-42)24-11-15-37(5)23(24)9-10-28-38(37,6)16-12-27-36(3,4)29(13-17-39(27,28)20-41)51-35-32(47)33(26(44)19-50-35)52-34-31(46)30(45)25(43)18-49-34/h8,20,23-35,42-48H,7,9-19,21H2,1-6H3.

What are the key properties of 17-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3-[3,5-dihydroxy-4-(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-[3,5-dihydroxy-4-(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 738.96 g/mol, XLogP of 2.61, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3-[3,5-dihydroxy-4-(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 72681332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).