[(2R,3R,4S,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] heptadecanoate

C52H92O7 — CID 162851430

About [(2R,3R,4S,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] heptadecanoate

[(2R,3R,4S,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] heptadecanoate (PubChem CID 162851430) has the molecular formula C52H92O7 and a molecular weight of 829.30 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] heptadecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] heptadecanoate
• PubChem CID: 162851430
• Molecular Formula: C52H92O7
• Molecular Weight: 829.30 g/mol
• Exact Mass: 828.68
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] heptadecanoate
• SMILES: CCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCC(CC)C(C)C)[C@@]5(C)CC[C@@H]43)C2)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C52H92O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-46(54)59-49-47(55)45(35-53)58-50(48(49)56)57-40-30-32-51(6)39(34-40)26-27-41-43-29-28-42(52(43,7)33-31-44(41)51)37(5)24-25-38(9-2)36(3)4/h26,36-38,40-45,47-50,53,55-56H,8-25,27-35H2,1-7H3/t37-,38?,40+,41+,42-,43+,44+,45-,47-,48-,49+,50-,51+,52-/m1/s1
• InChIKey: RCSDCMGAOCXFPW-DJIVUVKBSA-N
• XLogP: 12.27
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.30
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] heptadecanoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] heptadecanoate (CID 162851430) is [(2R,3R,4S,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] heptadecanoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] heptadecanoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] heptadecanoate is CCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCC(CC)C(C)C)[C@@]5(C)CC[C@@H]43)C2)O[C@H](CO)[C@H]1O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] heptadecanoate?

The InChIKey is RCSDCMGAOCXFPW-DJIVUVKBSA-N. The full InChI is InChI=1S/C52H92O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-46(54)59-49-47(55)45(35-53)58-50(48(49)56)57-40-30-32-51(6)39(34-40)26-27-41-43-29-28-42(52(43,7)33-31-44(41)51)37(5)24-25-38(9-2)36(3)4/h26,36-38,40-45,47-50,53,55-56H,8-25,27-35H2,1-7H3/t37-,38?,40+,41+,42-,43+,44+,45-,47-,48-,49+,50-,51+,52-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] heptadecanoate?

[(2R,3R,4S,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] heptadecanoate has a molecular weight of 829.30 g/mol, XLogP of 12.27, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] heptadecanoate is sourced from PubChem (CID 162851430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).