N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide

C46H70N2O11 — CID 129225049

About N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide

N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide (PubChem CID 129225049) has the molecular formula C46H70N2O11 and a molecular weight of 827.07 g/mol. Its IUPAC name is N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide
• PubChem CID: 129225049
• Molecular Formula: C46H70N2O11
• Molecular Weight: 827.07 g/mol
• Exact Mass: 826.50
• IUPAC Name: N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NC2C(OC3C(O)COC(O[C@H]4C[C@@H]5[C@H](CC[C@H]6[C@H]5CC=C5C[C@@H](O)CC[C@@]56C)[C@H]4[C@H](C)CCCC(C)C)C3NC(C)=O)OCC(O)C2O)cc1
• InChI: InChI=1S/C46H70N2O11/c1-24(2)8-7-9-25(3)38-32-16-17-34-31(15-12-28-20-29(50)18-19-46(28,34)5)33(32)21-37(38)58-45-40(47-26(4)49)42(36(52)23-57-45)59-44-39(41(53)35(51)22-56-44)48-43(54)27-10-13-30(55-6)14-11-27/h10-14,24-25,29,31-42,44-45,50-53H,7-9,15-23H2,1-6H3,(H,47,49)(H,48,54)/t25-,29+,31+,32+,33+,34+,35?,36?,37+,38-,39?,40?,41?,42?,44?,45?,46+/m1/s1
• InChIKey: NIARXWXSAGTSPC-AXUDQYPRSA-N
• XLogP: 4.49
• TPSA: 185.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.07
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide?

The IUPAC name of N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide (CID 129225049) is N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide?

The canonical SMILES for N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC2C(OC3C(O)COC(O[C@H]4C[C@@H]5[C@H](CC[C@H]6[C@H]5CC=C5C[C@@H](O)CC[C@@]56C)[C@H]4[C@H](C)CCCC(C)C)C3NC(C)=O)OCC(O)C2O)cc1.

What is the InChIKey of N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide?

The InChIKey is NIARXWXSAGTSPC-AXUDQYPRSA-N. The full InChI is InChI=1S/C46H70N2O11/c1-24(2)8-7-9-25(3)38-32-16-17-34-31(15-12-28-20-29(50)18-19-46(28,34)5)33(32)21-37(38)58-45-40(47-26(4)49)42(36(52)23-57-45)59-44-39(41(53)35(51)22-56-44)48-43(54)27-10-13-30(55-6)14-11-27/h10-14,24-25,29,31-42,44-45,50-53H,7-9,15-23H2,1-6H3,(H,47,49)(H,48,54)/t25-,29+,31+,32+,33+,34+,35?,36?,37+,38-,39?,40?,41?,42?,44?,45?,46+/m1/s1.

What are the key properties of N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide?

N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide has a molecular weight of 827.07 g/mol, XLogP of 4.49, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide is sourced from PubChem (CID 129225049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).