(2S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one

C54H88O23 — CID 101497710

About (2S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one

(2S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one (PubChem CID 101497710) has the molecular formula C54H88O23 and a molecular weight of 1105.27 g/mol. Its IUPAC name is (2S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one.

Molecular Properties

• Compound Name: (2S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one
• PubChem CID: 101497710
• Molecular Formula: C54H88O23
• Molecular Weight: 1105.27 g/mol
• Exact Mass: 1104.57
• IUPAC Name: (2S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one
• SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7C[C@](C)(CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)CC(=O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C54H88O23/c1-23-33(60)37(64)41(68)46(71-23)76-43-36(63)28(20-57)73-47(42(43)69)77-44-39(66)35(62)27(19-56)74-48(44)75-32-11-12-51(4)29(52(32,5)21-58)10-13-54(7)30(51)9-8-24-25-16-49(2,17-31(59)50(25,3)14-15-53(24,54)6)22-70-45-40(67)38(65)34(61)26(18-55)72-45/h8,23,25-30,32-48,55-58,60-69H,9-22H2,1-7H3/t23-,25-,26+,27+,28+,29+,30+,32-,33-,34+,35+,36+,37+,38-,39-,40+,41+,42+,43-,44+,45+,46-,47-,48-,49-,50+,51-,52+,53+,54+/m0/s1
• InChIKey: HGGSMOIBXLLUOD-KAODZXSPSA-N
• XLogP: -2.38
• TPSA: 374.13 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.27
LogP ≤ 5	-2.38
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

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,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one?

The IUPAC name of (2S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one (CID 101497710) is (2S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one.

What is the SMILES notation for (2S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one?

The canonical SMILES for (2S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one is C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7C[C@](C)(CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)CC(=O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one?

The InChIKey is HGGSMOIBXLLUOD-KAODZXSPSA-N. The full InChI is InChI=1S/C54H88O23/c1-23-33(60)37(64)41(68)46(71-23)76-43-36(63)28(20-57)73-47(42(43)69)77-44-39(66)35(62)27(19-56)74-48(44)75-32-11-12-51(4)29(52(32,5)21-58)10-13-54(7)30(51)9-8-24-25-16-49(2,17-31(59)50(25,3)14-15-53(24,54)6)22-70-45-40(67)38(65)34(61)26(18-55)72-45/h8,23,25-30,32-48,55-58,60-69H,9-22H2,1-7H3/t23-,25-,26+,27+,28+,29+,30+,32-,33-,34+,35+,36+,37+,38-,39-,40+,41+,42+,43-,44+,45+,46-,47-,48-,49-,50+,51-,52+,53+,54+/m0/s1.

What are the key properties of (2S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one?

(2S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one has a molecular weight of 1105.27 g/mol, XLogP of -2.38, 13 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one is sourced from PubChem (CID 101497710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).