(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S)-6-hydroxy-6-methyl-2-[(2R,3R,5S,8R,9R,10R,12R,13S,14R,17R)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

C42H72O14 — CID 162880078

About (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S)-6-hydroxy-6-methyl-2-[(2R,3R,5S,8R,9R,10R,12R,13S,14R,17R)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S)-6-hydroxy-6-methyl-2-[(2R,3R,5S,8R,9R,10R,12R,13S,14R,17R)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 162880078) has the molecular formula C42H72O14 and a molecular weight of 801.02 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S)-6-hydroxy-6-methyl-2-[(2R,3R,5S,8R,9R,10R,12R,13S,14R,17R)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S)-6-hydroxy-6-methyl-2-[(2R,3R,5S,8R,9R,10R,12R,13S,14R,17R)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 162880078
• Molecular Formula: C42H72O14
• Molecular Weight: 801.02 g/mol
• Exact Mass: 800.49
• IUPAC Name: (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S)-6-hydroxy-6-methyl-2-[(2R,3R,5S,8R,9R,10R,12R,13S,14R,17R)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@](C)(C/C=C/C(C)(C)O)[C@@H]3CC[C@]4(C)[C@H]3[C@H](O)C[C@@H]3[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@]34C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C42H72O14/c1-20-28(45)30(47)32(49)35(54-20)53-19-24-29(46)31(48)33(50)36(55-24)56-42(9,14-10-13-37(2,3)52)21-11-15-41(8)27(21)22(43)17-26-39(6)18-23(44)34(51)38(4,5)25(39)12-16-40(26,41)7/h10,13,20-36,43-52H,11-12,14-19H2,1-9H3/b13-10+/t20-,21+,22+,23+,24+,25+,26+,27+,28-,29+,30+,31-,32+,33+,34-,35+,36-,39-,40+,41+,42-/m0/s1
• InChIKey: HYHKEAFPAJDVLB-ODVHXNQMSA-N
• XLogP: 1.12
• TPSA: 239.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• 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'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S)-6-hydroxy-6-methyl-2-[(2R,3R,5S,8R,9R,10R,12R,13S,14R,17R)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S)-6-hydroxy-6-methyl-2-[(2R,3R,5S,8R,9R,10R,12R,13S,14R,17R)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol (CID 162880078) is (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S)-6-hydroxy-6-methyl-2-[(2R,3R,5S,8R,9R,10R,12R,13S,14R,17R)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S)-6-hydroxy-6-methyl-2-[(2R,3R,5S,8R,9R,10R,12R,13S,14R,17R)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S)-6-hydroxy-6-methyl-2-[(2R,3R,5S,8R,9R,10R,12R,13S,14R,17R)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol is C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@](C)(C/C=C/C(C)(C)O)[C@@H]3CC[C@]4(C)[C@H]3[C@H](O)C[C@@H]3[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@]34C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S)-6-hydroxy-6-methyl-2-[(2R,3R,5S,8R,9R,10R,12R,13S,14R,17R)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol?

The InChIKey is HYHKEAFPAJDVLB-ODVHXNQMSA-N. The full InChI is InChI=1S/C42H72O14/c1-20-28(45)30(47)32(49)35(54-20)53-19-24-29(46)31(48)33(50)36(55-24)56-42(9,14-10-13-37(2,3)52)21-11-15-41(8)27(21)22(43)17-26-39(6)18-23(44)34(51)38(4,5)25(39)12-16-40(26,41)7/h10,13,20-36,43-52H,11-12,14-19H2,1-9H3/b13-10+/t20-,21+,22+,23+,24+,25+,26+,27+,28-,29+,30+,31-,32+,33+,34-,35+,36-,39-,40+,41+,42-/m0/s1.

What are the key properties of (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S)-6-hydroxy-6-methyl-2-[(2R,3R,5S,8R,9R,10R,12R,13S,14R,17R)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol?

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

Where does this data come from?

All data for (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S)-6-hydroxy-6-methyl-2-[(2R,3R,5S,8R,9R,10R,12R,13S,14R,17R)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 162880078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).