17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,10-tetramethyl-14-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

C52H86O22 — CID 162940516

About 17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,10-tetramethyl-14-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,10-tetramethyl-14-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one (PubChem CID 162940516) has the molecular formula C52H86O22 and a molecular weight of 1063.24 g/mol. Its IUPAC name is 17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,10-tetramethyl-14-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one.

Molecular Properties

• Compound Name: 17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,10-tetramethyl-14-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
• PubChem CID: 162940516
• Molecular Formula: C52H86O22
• Molecular Weight: 1063.24 g/mol
• Exact Mass: 1062.56
• IUPAC Name: 17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,10-tetramethyl-14-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
• SMILES: CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C(C(C)(O)CC=CC(C)(C)O)C(=O)CC45COC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)C3(C)C)OCC(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C52H86O22/c1-23-33(56)37(60)41(64)45(71-23)74-42-35(58)27(55)20-68-46(42)73-31-13-16-49(6)29(48(31,4)5)12-17-50(7)30(49)11-10-24-32(51(8,66)15-9-14-47(2,3)65)25(53)18-52(24,50)22-70-44-40(63)38(61)36(59)28(72-44)21-69-43-39(62)34(57)26(54)19-67-43/h9,14,23-24,26-46,54-66H,10-13,15-22H2,1-8H3
• InChIKey: APVZJAWOWWMSMG-UHFFFAOYSA-N
• XLogP: -1.75
• TPSA: 353.90 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.24
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,10-tetramethyl-14-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?

The IUPAC name of 17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,10-tetramethyl-14-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one (CID 162940516) is 17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,10-tetramethyl-14-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one.

What is the SMILES notation for 17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,10-tetramethyl-14-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?

The canonical SMILES for 17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,10-tetramethyl-14-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one is CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C(C(C)(O)CC=CC(C)(C)O)C(=O)CC45COC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)C3(C)C)OCC(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,10-tetramethyl-14-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?

The InChIKey is APVZJAWOWWMSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H86O22/c1-23-33(56)37(60)41(64)45(71-23)74-42-35(58)27(55)20-68-46(42)73-31-13-16-49(6)29(48(31,4)5)12-17-50(7)30(49)11-10-24-32(51(8,66)15-9-14-47(2,3)65)25(53)18-52(24,50)22-70-44-40(63)38(61)36(59)28(72-44)21-69-43-39(62)34(57)26(54)19-67-43/h9,14,23-24,26-46,54-66H,10-13,15-22H2,1-8H3.

What are the key properties of 17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,10-tetramethyl-14-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?

17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,10-tetramethyl-14-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 1063.24 g/mol, XLogP of -1.75, 14 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,10-tetramethyl-14-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 162940516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).