5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[14-carboxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid

C45H71NO14 — CID 163066228

About 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[14-carboxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid

5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[14-carboxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 163066228) has the molecular formula C45H71NO14 and a molecular weight of 850.06 g/mol. Its IUPAC name is 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[14-carboxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[14-carboxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 163066228
• Molecular Formula: C45H71NO14
• Molecular Weight: 850.06 g/mol
• Exact Mass: 849.49
• IUPAC Name: 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[14-carboxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES: C=C(CCC(C)C1CCC2(C(=O)O)C3=C(CCC12C)C1(C)CCC(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2NC(C)=O)C(C)(C)C1CC3)C(C)C
• InChI: InChI=1S/C45H71NO14/c1-21(2)22(3)10-11-23(4)25-15-19-45(41(55)56)27-12-13-29-42(6,7)30(16-17-43(29,8)26(27)14-18-44(25,45)9)58-40-37(35(52)34(51)36(59-40)38(53)54)60-39-31(46-24(5)48)33(50)32(49)28(20-47)57-39/h21,23,25,28-37,39-40,47,49-52H,3,10-20H2,1-2,4-9H3,(H,46,48)(H,53,54)(H,55,56)
• InChIKey: CJRHQSVFLRQTFX-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 241.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.06
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[14-carboxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[14-carboxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid (CID 163066228) is 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[14-carboxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[14-carboxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[14-carboxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid is C=C(CCC(C)C1CCC2(C(=O)O)C3=C(CCC12C)C1(C)CCC(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2NC(C)=O)C(C)(C)C1CC3)C(C)C.

What is the InChIKey of 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[14-carboxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid?

The InChIKey is CJRHQSVFLRQTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H71NO14/c1-21(2)22(3)10-11-23(4)25-15-19-45(41(55)56)27-12-13-29-42(6,7)30(16-17-43(29,8)26(27)14-18-44(25,45)9)58-40-37(35(52)34(51)36(59-40)38(53)54)60-39-31(46-24(5)48)33(50)32(49)28(20-47)57-39/h21,23,25,28-37,39-40,47,49-52H,3,10-20H2,1-2,4-9H3,(H,46,48)(H,53,54)(H,55,56).

What are the key properties of 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[14-carboxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid?

5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[14-carboxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 850.06 g/mol, XLogP of 3.67, 13 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[14-carboxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163066228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).