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

C42H72O14 — CID 162848303

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

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,3R,5R,8R,9S,10S,12S,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162848303) has the molecular formula C42H72O14 and a molecular weight of 801.02 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,3R,5R,8R,9S,10S,12S,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,3R,5R,8R,9S,10S,12S,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162848303
• Molecular Formula: C42H72O14
• Molecular Weight: 801.02 g/mol
• Exact Mass: 800.49
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,3R,5R,8R,9S,10S,12S,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@H]1[C@@H](O)C[C@@H]1[C@@]3(C)[C@H](CC[C@]12C)C(C)(C)[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](O)[C@H]1O)C[C@@H]3O
• InChI: InChI=1S/C42H72O14/c1-20(2)10-9-13-41(7,52)21-11-14-40(6)29(21)22(45)16-26-39(40,5)15-12-25-38(3,4)28(17-27(46)42(25,26)8)55-37-35(33(50)31(48)24(19-44)54-37)56-36-34(51)32(49)30(47)23(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24-,25-,26+,27+,28-,29-,30-,31-,32+,33+,34-,35-,36+,37+,39-,40-,41+,42-/m1/s1
• InChIKey: QKTNQAUUIROCPR-FYZCVMEPSA-N
• XLogP: 1.12
• TPSA: 239.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.02
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,3R,5R,8R,9S,10S,12S,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162848303) is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,3R,5R,8R,9S,10S,12S,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,3R,5R,8R,9S,10S,12S,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@H]1[C@@H](O)C[C@@H]1[C@@]3(C)[C@H](CC[C@]12C)C(C)(C)[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](O)[C@H]1O)C[C@@H]3O.

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

The InChIKey is QKTNQAUUIROCPR-FYZCVMEPSA-N. The full InChI is InChI=1S/C42H72O14/c1-20(2)10-9-13-41(7,52)21-11-14-40(6)29(21)22(45)16-26-39(40,5)15-12-25-38(3,4)28(17-27(46)42(25,26)8)55-37-35(33(50)31(48)24(19-44)54-37)56-36-34(51)32(49)30(47)23(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24-,25-,26+,27+,28-,29-,30-,31-,32+,33+,34-,35-,36+,37+,39-,40-,41+,42-/m1/s1.

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

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,3R,5R,8R,9S,10S,12S,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 801.02 g/mol, XLogP of 1.12, 10 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,3R,5R,8R,9S,10S,12S,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162848303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).