[3-[3-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]-2,2-dimethylpropoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[6-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]hexoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]propoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

C152H238O24 — CID 158591968

About [3-[3-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]-2,2-dimethylpropoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[6-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]hexoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]propoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

[3-[3-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]-2,2-dimethylpropoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[6-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]hexoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]propoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate (PubChem CID 158591968) has the molecular formula C152H238O24 and a molecular weight of 2449.55 g/mol. Its IUPAC name is [3-[3-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]-2,2-dimethylpropoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[6-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]hexoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]propoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate.

Molecular Properties

• Compound Name: [3-[3-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]-2,2-dimethylpropoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[6-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]hexoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]propoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
• PubChem CID: 158591968
• Molecular Formula: C152H238O24
• Molecular Weight: 2449.55 g/mol
• Exact Mass: 2447.74
• IUPAC Name: [3-[3-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]-2,2-dimethylpropoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[6-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]hexoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]propoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
• SMILES: CC(C)C1=CC2=CCC3C(C)(C(=O)OCC(O)COCC(C)(C)COCC(O)COC(=O)C4(C)CCCC5(C)C6CCC(C(C)C)=CC6=CCC45)CCCC3(C)C2CC1.CC(C)C1=CC2=CCC3C(C)(C(=O)OCC(O)COCCCCCCOCC(O)COC(=O)C4(C)CCCC5(C)C6CCC(C(C)C)=CC6=CCC45)CCCC3(C)C2CC1.CC(COCC(O)COC(=O)C1(C)CCCC2(C)C3CCC(C(C)C)=CC3=CCC12)OCC(O)COC(=O)C1(C)CCCC2(C)C3CCC(C(C)C)=CC3=CCC12
• InChI: InChI=1S/C52H82O8.C51H80O8.C49H76O8/c1-35(2)37-15-19-43-39(29-37)17-21-45-49(43,5)23-13-25-51(45,7)47(55)59-33-41(53)31-57-27-11-9-10-12-28-58-32-42(54)34-60-48(56)52(8)26-14-24-50(6)44-20-16-38(36(3)4)30-40(44)18-22-46(50)52;1-33(2)35-13-17-41-37(25-35)15-19-43-48(41,7)21-11-23-50(43,9)45(54)58-29-39(52)27-56-31-47(5,6)32-57-28-40(53)30-59-46(55)51(10)24-12-22-49(8)42-18-14-36(34(3)4)26-38(42)16-20-44(49)51;1-31(2)34-12-16-40-36(24-34)14-18-42-46(40,6)20-10-22-48(42,8)44(52)56-29-38(50)27-54-26-33(5)55-28-39(51)30-57-45(53)49(9)23-11-21-47(7)41-17-13-35(32(3)4)25-37(41)15-19-43(47)49/h17-18,29-30,35-36,41-46,53-54H,9-16,19-28,31-34H2,1-8H3;15-16,25-26,33-34,39-44,52-53H,11-14,17-24,27-32H2,1-10H3;14-15,24-25,31-33,38-43,50-51H,10-13,16-23,26-30H2,1-9H3
• InChIKey: HUOBUGLGYPXRTF-UHFFFAOYSA-N
• XLogP: 30.27
• TPSA: 334.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 50
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2449.55
LogP ≤ 5	30.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]-2,2-dimethylpropoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[6-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]hexoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]propoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?

The IUPAC name of [3-[3-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]-2,2-dimethylpropoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[6-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]hexoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]propoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate (CID 158591968) is [3-[3-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]-2,2-dimethylpropoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[6-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]hexoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]propoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate.

What is the SMILES notation for [3-[3-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]-2,2-dimethylpropoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[6-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]hexoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]propoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?

The canonical SMILES for [3-[3-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]-2,2-dimethylpropoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[6-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]hexoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]propoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate is CC(C)C1=CC2=CCC3C(C)(C(=O)OCC(O)COCC(C)(C)COCC(O)COC(=O)C4(C)CCCC5(C)C6CCC(C(C)C)=CC6=CCC45)CCCC3(C)C2CC1.CC(C)C1=CC2=CCC3C(C)(C(=O)OCC(O)COCCCCCCOCC(O)COC(=O)C4(C)CCCC5(C)C6CCC(C(C)C)=CC6=CCC45)CCCC3(C)C2CC1.CC(COCC(O)COC(=O)C1(C)CCCC2(C)C3CCC(C(C)C)=CC3=CCC12)OCC(O)COC(=O)C1(C)CCCC2(C)C3CCC(C(C)C)=CC3=CCC12.

What is the InChIKey of [3-[3-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]-2,2-dimethylpropoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[6-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]hexoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]propoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?

The InChIKey is HUOBUGLGYPXRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H82O8.C51H80O8.C49H76O8/c1-35(2)37-15-19-43-39(29-37)17-21-45-49(43,5)23-13-25-51(45,7)47(55)59-33-41(53)31-57-27-11-9-10-12-28-58-32-42(54)34-60-48(56)52(8)26-14-24-50(6)44-20-16-38(36(3)4)30-40(44)18-22-46(50)52;1-33(2)35-13-17-41-37(25-35)15-19-43-48(41,7)21-11-23-50(43,9)45(54)58-29-39(52)27-56-31-47(5,6)32-57-28-40(53)30-59-46(55)51(10)24-12-22-49(8)42-18-14-36(34(3)4)26-38(42)16-20-44(49)51;1-31(2)34-12-16-40-36(24-34)14-18-42-46(40,6)20-10-22-48(42,8)44(52)56-29-38(50)27-54-26-33(5)55-28-39(51)30-57-45(53)49(9)23-11-21-47(7)41-17-13-35(32(3)4)25-37(41)15-19-43(47)49/h17-18,29-30,35-36,41-46,53-54H,9-16,19-28,31-34H2,1-8H3;15-16,25-26,33-34,39-44,52-53H,11-14,17-24,27-32H2,1-10H3;14-15,24-25,31-33,38-43,50-51H,10-13,16-23,26-30H2,1-9H3.

What are the key properties of [3-[3-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]-2,2-dimethylpropoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[6-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]hexoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]propoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?

[3-[3-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]-2,2-dimethylpropoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[6-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]hexoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]propoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate has a molecular weight of 2449.55 g/mol, XLogP of 30.27, 50 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]-2,2-dimethylpropoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[6-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]hexoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;[3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]propoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 158591968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).