(2S,3R,4S,5S,6R)-2-[[(3S,5R,9R,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hexadecoxymethyl)oxane-3,4,5-triol

C51H90O6 — CID 163004584

About (2S,3R,4S,5S,6R)-2-[[(3S,5R,9R,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hexadecoxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[(3S,5R,9R,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hexadecoxymethyl)oxane-3,4,5-triol (PubChem CID 163004584) has the molecular formula C51H90O6 and a molecular weight of 799.27 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(3S,5R,9R,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hexadecoxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[[(3S,5R,9R,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hexadecoxymethyl)oxane-3,4,5-triol
• PubChem CID: 163004584
• Molecular Formula: C51H90O6
• Molecular Weight: 799.27 g/mol
• Exact Mass: 798.67
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(3S,5R,9R,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hexadecoxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCCCCCCCCCCCOC[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC=C4[C@H]5CC[C@H]([C@H](C)C=C[C@@H](CC)C(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C51H90O6/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-33-55-35-45-46(52)47(53)48(54)49(57-45)56-40-29-31-50(6)39(34-40)25-26-41-43-28-27-42(51(43,7)32-30-44(41)50)37(5)23-24-38(9-2)36(3)4/h23-24,26,36-40,42-49,52-54H,8-22,25,27-35H2,1-7H3/t37-,38-,39-,40+,42-,43-,44+,45-,46-,47+,48-,49+,50+,51-/m1/s1
• InChIKey: ZGZQMEXGDWKTAO-YAGRYBGYSA-N
• XLogP: 12.13
• TPSA: 88.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.27
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 (2S,3R,4S,5S,6R)-2-[[(3S,5R,9R,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hexadecoxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(3S,5R,9R,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hexadecoxymethyl)oxane-3,4,5-triol (CID 163004584) is (2S,3R,4S,5S,6R)-2-[[(3S,5R,9R,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hexadecoxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(3S,5R,9R,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hexadecoxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(3S,5R,9R,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hexadecoxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCCCOC[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC=C4[C@H]5CC[C@H]([C@H](C)C=C[C@@H](CC)C(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(3S,5R,9R,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hexadecoxymethyl)oxane-3,4,5-triol?

The InChIKey is ZGZQMEXGDWKTAO-YAGRYBGYSA-N. The full InChI is InChI=1S/C51H90O6/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-33-55-35-45-46(52)47(53)48(54)49(57-45)56-40-29-31-50(6)39(34-40)25-26-41-43-28-27-42(51(43,7)32-30-44(41)50)37(5)23-24-38(9-2)36(3)4/h23-24,26,36-40,42-49,52-54H,8-22,25,27-35H2,1-7H3/t37-,38-,39-,40+,42-,43-,44+,45-,46-,47+,48-,49+,50+,51-/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[[(3S,5R,9R,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hexadecoxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[[(3S,5R,9R,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hexadecoxymethyl)oxane-3,4,5-triol has a molecular weight of 799.27 g/mol, XLogP of 12.13, 24 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[[(3S,5R,9R,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hexadecoxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163004584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).