(2S,3S)-4-[(1S,4R,4aR,6S,7S,8aS,10aR)-6-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-2-amino-3-methoxybutanoic acid

C45H68N2O16 — CID 100928685

About (2S,3S)-4-[(1S,4R,4aR,6S,7S,8aS,10aR)-6-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-2-amino-3-methoxybutanoic acid

(2S,3S)-4-[(1S,4R,4aR,6S,7S,8aS,10aR)-6-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-2-amino-3-methoxybutanoic acid (PubChem CID 100928685) has the molecular formula C45H68N2O16 and a molecular weight of 893.04 g/mol. Its IUPAC name is (2S,3S)-4-[(1S,4R,4aR,6S,7S,8aS,10aR)-6-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-2-amino-3-methoxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-4-[(1S,4R,4aR,6S,7S,8aS,10aR)-6-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-2-amino-3-methoxybutanoic acid
• PubChem CID: 100928685
• Molecular Formula: C45H68N2O16
• Molecular Weight: 893.04 g/mol
• Exact Mass: 892.46
• IUPAC Name: (2S,3S)-4-[(1S,4R,4aR,6S,7S,8aS,10aR)-6-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-2-amino-3-methoxybutanoic acid
• SMILES: CO[C@@H](C[C@H]1C(C)=C[C@@H](C)[C@@H]2C3C[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)c5cccc(O)c5)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@@H](O)C(C)(C)[C@H]3CC[C@@]12C)[C@H](N)C(=O)O
• InChI: InChI=1S/C45H68N2O16/c1-19-14-20(2)31-25-16-29(39(54)44(5,6)26(25)12-13-45(31,7)27(19)17-28(58-8)32(46)40(55)56)60-43-36(53)38(37(21(3)59-43)62-41(57)23-10-9-11-24(50)15-23)63-42-33(47-22(4)49)35(52)34(51)30(18-48)61-42/h9-11,14-15,20-21,25-39,42-43,48,50-54H,12-13,16-18,46H2,1-8H3,(H,47,49)(H,55,56)/t20-,21+,25?,26+,27+,28+,29+,30-,31-,32+,33-,34-,35-,36-,37+,38+,39-,42+,43+,45+/m1/s1
• InChIKey: BEAXNGIVVMFARP-NFSUEBTOSA-N
• XLogP: 1.21
• TPSA: 286.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.04
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-[(1S,4R,4aR,6S,7S,8aS,10aR)-6-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-2-amino-3-methoxybutanoic acid?

The IUPAC name of (2S,3S)-4-[(1S,4R,4aR,6S,7S,8aS,10aR)-6-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-2-amino-3-methoxybutanoic acid (CID 100928685) is (2S,3S)-4-[(1S,4R,4aR,6S,7S,8aS,10aR)-6-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-2-amino-3-methoxybutanoic acid.

What is the SMILES notation for (2S,3S)-4-[(1S,4R,4aR,6S,7S,8aS,10aR)-6-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-2-amino-3-methoxybutanoic acid?

The canonical SMILES for (2S,3S)-4-[(1S,4R,4aR,6S,7S,8aS,10aR)-6-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-2-amino-3-methoxybutanoic acid is CO[C@@H](C[C@H]1C(C)=C[C@@H](C)[C@@H]2C3C[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)c5cccc(O)c5)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@@H](O)C(C)(C)[C@H]3CC[C@@]12C)[C@H](N)C(=O)O.

What is the InChIKey of (2S,3S)-4-[(1S,4R,4aR,6S,7S,8aS,10aR)-6-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-2-amino-3-methoxybutanoic acid?

The InChIKey is BEAXNGIVVMFARP-NFSUEBTOSA-N. The full InChI is InChI=1S/C45H68N2O16/c1-19-14-20(2)31-25-16-29(39(54)44(5,6)26(25)12-13-45(31,7)27(19)17-28(58-8)32(46)40(55)56)60-43-36(53)38(37(21(3)59-43)62-41(57)23-10-9-11-24(50)15-23)63-42-33(47-22(4)49)35(52)34(51)30(18-48)61-42/h9-11,14-15,20-21,25-39,42-43,48,50-54H,12-13,16-18,46H2,1-8H3,(H,47,49)(H,55,56)/t20-,21+,25?,26+,27+,28+,29+,30-,31-,32+,33-,34-,35-,36-,37+,38+,39-,42+,43+,45+/m1/s1.

What are the key properties of (2S,3S)-4-[(1S,4R,4aR,6S,7S,8aS,10aR)-6-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-2-amino-3-methoxybutanoic acid?

(2S,3S)-4-[(1S,4R,4aR,6S,7S,8aS,10aR)-6-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-2-amino-3-methoxybutanoic acid has a molecular weight of 893.04 g/mol, XLogP of 1.21, 13 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-4-[(1S,4R,4aR,6S,7S,8aS,10aR)-6-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-2-amino-3-methoxybutanoic acid is sourced from PubChem (CID 100928685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).