(2S,4R,5S)-2-[(2S)-2-[[(3S,6S,8R,10R,12R,14R)-3,12-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-6-yl]oxy]oxan-3-yl]oxyoxane-3,4,5-triol

C40H68O10 — CID 70793974

About (2S,4R,5S)-2-[(2S)-2-[[(3S,6S,8R,10R,12R,14R)-3,12-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-6-yl]oxy]oxan-3-yl]oxyoxane-3,4,5-triol

(2S,4R,5S)-2-[(2S)-2-[[(3S,6S,8R,10R,12R,14R)-3,12-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-6-yl]oxy]oxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 70793974) has the molecular formula C40H68O10 and a molecular weight of 708.97 g/mol. Its IUPAC name is (2S,4R,5S)-2-[(2S)-2-[[(3S,6S,8R,10R,12R,14R)-3,12-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-6-yl]oxy]oxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,4R,5S)-2-[(2S)-2-[[(3S,6S,8R,10R,12R,14R)-3,12-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-6-yl]oxy]oxan-3-yl]oxyoxane-3,4,5-triol
• PubChem CID: 70793974
• Molecular Formula: C40H68O10
• Molecular Weight: 708.97 g/mol
• Exact Mass: 708.48
• IUPAC Name: (2S,4R,5S)-2-[(2S)-2-[[(3S,6S,8R,10R,12R,14R)-3,12-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-6-yl]oxy]oxan-3-yl]oxyoxane-3,4,5-triol
• SMILES: CC(C)=CCC[C@](C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3OCCCC3O[C@@H]3OC[C@H](O)[C@@H](O)C3O)C[C@]12C
• InChI: InChI=1S/C40H68O10/c1-22(2)11-9-15-40(8,46)23-13-17-38(6)30(23)24(41)19-28-37(5)16-14-29(43)36(3,4)33(37)27(20-39(28,38)7)50-34-26(12-10-18-47-34)49-35-32(45)31(44)25(42)21-48-35/h11,23-35,41-46H,9-10,12-21H2,1-8H3/t23?,24-,25+,26?,27+,28?,29+,30?,31-,32?,33?,34+,35+,37-,38-,39-,40+/m1/s1
• InChIKey: XZLDROCLWHHSKT-DCBIITHBSA-N
• XLogP: 4.46
• TPSA: 158.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.97
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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,4R,5S)-2-[(2S)-2-[[(3S,6S,8R,10R,12R,14R)-3,12-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-6-yl]oxy]oxan-3-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2S,4R,5S)-2-[(2S)-2-[[(3S,6S,8R,10R,12R,14R)-3,12-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-6-yl]oxy]oxan-3-yl]oxyoxane-3,4,5-triol (CID 70793974) is (2S,4R,5S)-2-[(2S)-2-[[(3S,6S,8R,10R,12R,14R)-3,12-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-6-yl]oxy]oxan-3-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2S,4R,5S)-2-[(2S)-2-[[(3S,6S,8R,10R,12R,14R)-3,12-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-6-yl]oxy]oxan-3-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2S,4R,5S)-2-[(2S)-2-[[(3S,6S,8R,10R,12R,14R)-3,12-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-6-yl]oxy]oxan-3-yl]oxyoxane-3,4,5-triol is CC(C)=CCC[C@](C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3OCCCC3O[C@@H]3OC[C@H](O)[C@@H](O)C3O)C[C@]12C.

What is the InChIKey of (2S,4R,5S)-2-[(2S)-2-[[(3S,6S,8R,10R,12R,14R)-3,12-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-6-yl]oxy]oxan-3-yl]oxyoxane-3,4,5-triol?

The InChIKey is XZLDROCLWHHSKT-DCBIITHBSA-N. The full InChI is InChI=1S/C40H68O10/c1-22(2)11-9-15-40(8,46)23-13-17-38(6)30(23)24(41)19-28-37(5)16-14-29(43)36(3,4)33(37)27(20-39(28,38)7)50-34-26(12-10-18-47-34)49-35-32(45)31(44)25(42)21-48-35/h11,23-35,41-46H,9-10,12-21H2,1-8H3/t23?,24-,25+,26?,27+,28?,29+,30?,31-,32?,33?,34+,35+,37-,38-,39-,40+/m1/s1.

What are the key properties of (2S,4R,5S)-2-[(2S)-2-[[(3S,6S,8R,10R,12R,14R)-3,12-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-6-yl]oxy]oxan-3-yl]oxyoxane-3,4,5-triol?

(2S,4R,5S)-2-[(2S)-2-[[(3S,6S,8R,10R,12R,14R)-3,12-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-6-yl]oxy]oxan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 708.97 g/mol, XLogP of 4.46, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5S)-2-[(2S)-2-[[(3S,6S,8R,10R,12R,14R)-3,12-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-6-yl]oxy]oxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 70793974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).