[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate

C41H67NO9 — CID 102048008

About [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 102048008) has the molecular formula C41H67NO9 and a molecular weight of 717.99 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 102048008
• Molecular Formula: C41H67NO9
• Molecular Weight: 717.99 g/mol
• Exact Mass: 717.48
• IUPAC Name: [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@H]1[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]43)C2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C41H67NO9/c1-23(2)11-10-12-24(3)32-15-16-33-31-14-13-29-21-30(17-19-40(29,8)34(31)18-20-41(32,33)9)50-39-36(42-25(4)43)38(49-28(7)46)37(48-27(6)45)35(51-39)22-47-26(5)44/h23-24,29-39H,10-22H2,1-9H3,(H,42,43)/t24-,29+,30+,31+,32-,33+,34+,35-,36-,37-,38-,39+,40+,41-/m1/s1
• InChIKey: HGNJTQDOFOURPA-YNNJFDASSA-N
• XLogP: 7.15
• TPSA: 126.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.99
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate (CID 102048008) is [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]43)C2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is HGNJTQDOFOURPA-YNNJFDASSA-N. The full InChI is InChI=1S/C41H67NO9/c1-23(2)11-10-12-24(3)32-15-16-33-31-14-13-29-21-30(17-19-40(29,8)34(31)18-20-41(32,33)9)50-39-36(42-25(4)43)38(49-28(7)46)37(48-27(6)45)35(51-39)22-47-26(5)44/h23-24,29-39H,10-22H2,1-9H3,(H,42,43)/t24-,29+,30+,31+,32-,33+,34+,35-,36-,37-,38-,39+,40+,41-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 717.99 g/mol, XLogP of 7.15, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 102048008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).