(1R,2S,3R,4R,6R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol

C49H84O18 — CID 167103835

About (1R,2S,3R,4R,6R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol

(1R,2S,3R,4R,6R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 167103835) has the molecular formula C49H84O18 and a molecular weight of 961.19 g/mol. Its IUPAC name is (1R,2S,3R,4R,6R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

• Compound Name: (1R,2S,3R,4R,6R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol
• PubChem CID: 167103835
• Molecular Formula: C49H84O18
• Molecular Weight: 961.19 g/mol
• Exact Mass: 960.57
• IUPAC Name: (1R,2S,3R,4R,6R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol
• SMILES: C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
• InChI: InChI=1S/C49H84O18/c1-22(24-15-16-47(6)30-12-10-25-26(11-13-31(53)45(25,2)3)49(30,8)32(54)18-48(24,47)7)9-14-33(46(4,5)62)66-44-42(38(59)36(57)28(20-51)64-44)67-43-40(61)39(60)41(29(21-52)65-43)63-27-17-23(19-50)34(55)37(58)35(27)56/h10,22-24,26-44,50-62H,9,11-21H2,1-8H3/t22-,23-,24?,26?,27-,28-,29-,30?,31+,32-,33-,34-,35+,36-,37+,38+,39-,40-,41-,42-,43+,44+,47+,48-,49+/m1/s1
• InChIKey: NTGOCZJAFDCLDQ-NITUTNSUSA-N
• XLogP: -0.39
• TPSA: 309.14 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.19
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,6R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol?

The IUPAC name of (1R,2S,3R,4R,6R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 167103835) is (1R,2S,3R,4R,6R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

What is the SMILES notation for (1R,2S,3R,4R,6R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol?

The canonical SMILES for (1R,2S,3R,4R,6R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol is C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C.

What is the InChIKey of (1R,2S,3R,4R,6R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol?

The InChIKey is NTGOCZJAFDCLDQ-NITUTNSUSA-N. The full InChI is InChI=1S/C49H84O18/c1-22(24-15-16-47(6)30-12-10-25-26(11-13-31(53)45(25,2)3)49(30,8)32(54)18-48(24,47)7)9-14-33(46(4,5)62)66-44-42(38(59)36(57)28(20-51)64-44)67-43-40(61)39(60)41(29(21-52)65-43)63-27-17-23(19-50)34(55)37(58)35(27)56/h10,22-24,26-44,50-62H,9,11-21H2,1-8H3/t22-,23-,24?,26?,27-,28-,29-,30?,31+,32-,33-,34-,35+,36-,37+,38+,39-,40-,41-,42-,43+,44+,47+,48-,49+/m1/s1.

What are the key properties of (1R,2S,3R,4R,6R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol?

(1R,2S,3R,4R,6R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 961.19 g/mol, XLogP of -0.39, 14 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,4R,6R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 167103835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).