(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-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]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

C54H92O22 — CID 11968555

About (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-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]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-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]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (PubChem CID 11968555) has the molecular formula C54H92O22 and a molecular weight of 1093.31 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-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]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-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]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 11968555
• Molecular Formula: C54H92O22
• Molecular Weight: 1093.31 g/mol
• Exact Mass: 1092.61
• IUPAC Name: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-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]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• SMILES: CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CCC12C
• InChI: InChI=1S/C54H92O22/c1-23(2)11-10-15-54(9,76-48-44(68)40(64)37(61)29(73-48)22-69-46-42(66)38(62)34(58)24(3)70-46)25-12-17-53(8)33(25)26(57)19-31-51(6)16-14-32(50(4,5)30(51)13-18-52(31,53)7)74-49-45(41(65)36(60)28(21-56)72-49)75-47-43(67)39(63)35(59)27(20-55)71-47/h11,24-49,55-68H,10,12-22H2,1-9H3/t24-,25?,26?,27+,28+,29+,30?,31?,32?,33?,34-,35+,36+,37+,38+,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51?,52?,53?,54?/m0/s1
• InChIKey: YQKCHRBAJSATCG-HEZXINEZSA-N
• XLogP: -1.17
• TPSA: 357.06 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.31
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

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 (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-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]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-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]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (CID 11968555) is (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-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]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-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]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-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]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CCC12C.

What is the InChIKey of (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-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]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The InChIKey is YQKCHRBAJSATCG-HEZXINEZSA-N. The full InChI is InChI=1S/C54H92O22/c1-23(2)11-10-15-54(9,76-48-44(68)40(64)37(61)29(73-48)22-69-46-42(66)38(62)34(58)24(3)70-46)25-12-17-53(8)33(25)26(57)19-31-51(6)16-14-32(50(4,5)30(51)13-18-52(31,53)7)74-49-45(41(65)36(60)28(21-56)72-49)75-47-43(67)39(63)35(59)27(20-55)71-47/h11,24-49,55-68H,10,12-22H2,1-9H3/t24-,25?,26?,27+,28+,29+,30?,31?,32?,33?,34-,35+,36+,37+,38+,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51?,52?,53?,54?/m0/s1.

What are the key properties of (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-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]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-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]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol has a molecular weight of 1093.31 g/mol, XLogP of -1.17, 15 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-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]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 11968555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).