(8R)-1-[2-[6-[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxy]-5,5-bis[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxymethyl]-3-oxohexoxy]ethoxy]-8-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonan-4-one

C104H186O37 — CID 161111601

About (8R)-1-[2-[6-[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxy]-5,5-bis[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxymethyl]-3-oxohexoxy]ethoxy]-8-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonan-4-one

(8R)-1-[2-[6-[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxy]-5,5-bis[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxymethyl]-3-oxohexoxy]ethoxy]-8-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonan-4-one (PubChem CID 161111601) has the molecular formula C104H186O37 and a molecular weight of 2028.60 g/mol. Its IUPAC name is (8R)-1-[2-[6-[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxy]-5,5-bis[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxymethyl]-3-oxohexoxy]ethoxy]-8-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonan-4-one.

Molecular Properties

• Compound Name: (8R)-1-[2-[6-[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxy]-5,5-bis[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxymethyl]-3-oxohexoxy]ethoxy]-8-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonan-4-one
• PubChem CID: 161111601
• Molecular Formula: C104H186O37
• Molecular Weight: 2028.60 g/mol
• Exact Mass: 2027.27
• IUPAC Name: (8R)-1-[2-[6-[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxy]-5,5-bis[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxymethyl]-3-oxohexoxy]ethoxy]-8-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonan-4-one
• SMILES: CC1C(OCCOCCOCCOCCCC(=O)CCOCCCOCC(COCCCOCCC(=O)CCCOCCOCCOCCOC2OC(CO)C(O)C(O)C2C)(COCCCOCCC(=O)CCCOCCOCCOCCOC2OC(CO)C(O)C(O)C2C)CC(=O)CCOCCOCCCC(=O)CCC[C@@H](C)[C@H]2CCC3C4CCC5CCCC[C@]5(C)C4CC[C@@]32C)OC(CO)C(O)C1O
• InChI: InChI=1S/C104H186O37/c1-76(87-26-27-88-86-25-24-80-18-7-8-33-102(80,5)89(86)28-34-103(87,88)6)17-9-19-81(108)20-10-35-122-49-53-126-48-32-85(112)69-104(73-133-42-14-39-119-45-29-82(109)21-11-36-123-50-54-127-57-60-130-63-66-136-99-77(2)93(113)96(116)90(70-105)139-99,74-134-43-15-40-120-46-30-83(110)22-12-37-124-51-55-128-58-61-131-64-67-137-100-78(3)94(114)97(117)91(71-106)140-100)75-135-44-16-41-121-47-31-84(111)23-13-38-125-52-56-129-59-62-132-65-68-138-101-79(4)95(115)98(118)92(72-107)141-101/h76-80,86-101,105-107,113-118H,7-75H2,1-6H3/t76-,77?,78?,79?,80?,86?,87-,88?,89?,90?,91?,92?,93?,94?,95?,96?,97?,98?,99?,100?,101?,102+,103-,104?/m1/s1
• InChIKey: UJTLOONIHCCXDI-YRZCQWNPSA-N
• XLogP: 7.47
• TPSA: 479.71 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 89
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2028.60
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R)-1-[2-[6-[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxy]-5,5-bis[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxymethyl]-3-oxohexoxy]ethoxy]-8-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonan-4-one?

The IUPAC name of (8R)-1-[2-[6-[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxy]-5,5-bis[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxymethyl]-3-oxohexoxy]ethoxy]-8-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonan-4-one (CID 161111601) is (8R)-1-[2-[6-[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxy]-5,5-bis[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxymethyl]-3-oxohexoxy]ethoxy]-8-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonan-4-one.

What is the SMILES notation for (8R)-1-[2-[6-[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxy]-5,5-bis[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxymethyl]-3-oxohexoxy]ethoxy]-8-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonan-4-one?

The canonical SMILES for (8R)-1-[2-[6-[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxy]-5,5-bis[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxymethyl]-3-oxohexoxy]ethoxy]-8-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonan-4-one is CC1C(OCCOCCOCCOCCCC(=O)CCOCCCOCC(COCCCOCCC(=O)CCCOCCOCCOCCOC2OC(CO)C(O)C(O)C2C)(COCCCOCCC(=O)CCCOCCOCCOCCOC2OC(CO)C(O)C(O)C2C)CC(=O)CCOCCOCCCC(=O)CCC[C@@H](C)[C@H]2CCC3C4CCC5CCCC[C@]5(C)C4CC[C@@]32C)OC(CO)C(O)C1O.

What is the InChIKey of (8R)-1-[2-[6-[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxy]-5,5-bis[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxymethyl]-3-oxohexoxy]ethoxy]-8-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonan-4-one?

The InChIKey is UJTLOONIHCCXDI-YRZCQWNPSA-N. The full InChI is InChI=1S/C104H186O37/c1-76(87-26-27-88-86-25-24-80-18-7-8-33-102(80,5)89(86)28-34-103(87,88)6)17-9-19-81(108)20-10-35-122-49-53-126-48-32-85(112)69-104(73-133-42-14-39-119-45-29-82(109)21-11-36-123-50-54-127-57-60-130-63-66-136-99-77(2)93(113)96(116)90(70-105)139-99,74-134-43-15-40-120-46-30-83(110)22-12-37-124-51-55-128-58-61-131-64-67-137-100-78(3)94(114)97(117)91(71-106)140-100)75-135-44-16-41-121-47-31-84(111)23-13-38-125-52-56-129-59-62-132-65-68-138-101-79(4)95(115)98(118)92(72-107)141-101/h76-80,86-101,105-107,113-118H,7-75H2,1-6H3/t76-,77?,78?,79?,80?,86?,87-,88?,89?,90?,91?,92?,93?,94?,95?,96?,97?,98?,99?,100?,101?,102+,103-,104?/m1/s1.

What are the key properties of (8R)-1-[2-[6-[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxy]-5,5-bis[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxymethyl]-3-oxohexoxy]ethoxy]-8-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonan-4-one?

(8R)-1-[2-[6-[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxy]-5,5-bis[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxymethyl]-3-oxohexoxy]ethoxy]-8-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonan-4-one has a molecular weight of 2028.60 g/mol, XLogP of 7.47, 89 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-1-[2-[6-[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxy]-5,5-bis[3-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]propoxymethyl]-3-oxohexoxy]ethoxy]-8-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonan-4-one is sourced from PubChem (CID 161111601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).