N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[4,4,10,13-tetramethyl-17-(6-methyl-5-methylidene-4-oxoheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C63H102N2O26 — CID 163112855

About N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[4,4,10,13-tetramethyl-17-(6-methyl-5-methylidene-4-oxoheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[4,4,10,13-tetramethyl-17-(6-methyl-5-methylidene-4-oxoheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 163112855) has the molecular formula C63H102N2O26 and a molecular weight of 1303.50 g/mol. Its IUPAC name is N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[4,4,10,13-tetramethyl-17-(6-methyl-5-methylidene-4-oxoheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[4,4,10,13-tetramethyl-17-(6-methyl-5-methylidene-4-oxoheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 163112855
• Molecular Formula: C63H102N2O26
• Molecular Weight: 1303.50 g/mol
• Exact Mass: 1302.67
• IUPAC Name: N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[4,4,10,13-tetramethyl-17-(6-methyl-5-methylidene-4-oxoheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: C=C(C(=O)CC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(OC2OCC(OC4OC(CO)C(O)C(O)C4NC(C)=O)C(O)C2OC2OC(COC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(O)C(O)C2NC(C)=O)C(C)(C)C1CC3)C(C)C
• InChI: InChI=1S/C63H102N2O26/c1-25(2)27(4)34(71)19-26(3)31-12-13-32-30-11-14-40-61(7,8)41(16-18-63(40,10)33(30)15-17-62(31,32)9)89-60-54(48(76)39(24-83-60)88-56-42(64-28(5)69)49(77)44(72)35(20-66)84-56)90-57-43(65-29(6)70)50(78)47(75)38(87-57)23-82-59-55(52(80)46(74)37(22-68)86-59)91-58-53(81)51(79)45(73)36(21-67)85-58/h25-26,31-32,35-60,66-68,72-81H,4,11-24H2,1-3,5-10H3,(H,64,69)(H,65,70)
• InChIKey: QYYLCZIKTMGXNM-UHFFFAOYSA-N
• XLogP: -2.44
• TPSA: 430.56 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.50
LogP ≤ 5	-2.44
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[4,4,10,13-tetramethyl-17-(6-methyl-5-methylidene-4-oxoheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[4,4,10,13-tetramethyl-17-(6-methyl-5-methylidene-4-oxoheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 163112855) is N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[4,4,10,13-tetramethyl-17-(6-methyl-5-methylidene-4-oxoheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[4,4,10,13-tetramethyl-17-(6-methyl-5-methylidene-4-oxoheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[4,4,10,13-tetramethyl-17-(6-methyl-5-methylidene-4-oxoheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is C=C(C(=O)CC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(OC2OCC(OC4OC(CO)C(O)C(O)C4NC(C)=O)C(O)C2OC2OC(COC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(O)C(O)C2NC(C)=O)C(C)(C)C1CC3)C(C)C.

What is the InChIKey of N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[4,4,10,13-tetramethyl-17-(6-methyl-5-methylidene-4-oxoheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is QYYLCZIKTMGXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H102N2O26/c1-25(2)27(4)34(71)19-26(3)31-12-13-32-30-11-14-40-61(7,8)41(16-18-63(40,10)33(30)15-17-62(31,32)9)89-60-54(48(76)39(24-83-60)88-56-42(64-28(5)69)49(77)44(72)35(20-66)84-56)90-57-43(65-29(6)70)50(78)47(75)38(87-57)23-82-59-55(52(80)46(74)37(22-68)86-59)91-58-53(81)51(79)45(73)36(21-67)85-58/h25-26,31-32,35-60,66-68,72-81H,4,11-24H2,1-3,5-10H3,(H,64,69)(H,65,70).

What are the key properties of N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[4,4,10,13-tetramethyl-17-(6-methyl-5-methylidene-4-oxoheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[4,4,10,13-tetramethyl-17-(6-methyl-5-methylidene-4-oxoheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 1303.50 g/mol, XLogP of -2.44, 21 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[4,4,10,13-tetramethyl-17-(6-methyl-5-methylidene-4-oxoheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 163112855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).