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

C54H88O24 — CID 162997541

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

(4S,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2R,3R,4S,5S,6R)-3-[(2S,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-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one (PubChem CID 162997541) has the molecular formula C54H88O24 and a molecular weight of 1121.27 g/mol. Its IUPAC name is (4S,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2R,3R,4S,5S,6R)-3-[(2S,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-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one.

Molecular Properties

• Compound Name: (4S,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2R,3R,4S,5S,6R)-3-[(2S,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-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one
• PubChem CID: 162997541
• Molecular Formula: C54H88O24
• Molecular Weight: 1121.27 g/mol
• Exact Mass: 1120.57
• IUPAC Name: (4S,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2R,3R,4S,5S,6R)-3-[(2S,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-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one
• SMILES: CC1(C)C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@]2(CO)C(=O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1
• InChI: InChI=1S/C54H88O24/c1-49(2)14-23-22-8-9-29-51(5)12-11-31(50(3,4)28(51)10-13-52(29,6)53(22,7)15-30(60)54(23,21-59)32(16-49)76-45-41(69)37(65)33(61)24(17-55)71-45)75-47-43(39(67)35(63)26(19-57)73-47)78-48-44(40(68)36(64)27(20-58)74-48)77-46-42(70)38(66)34(62)25(18-56)72-46/h8,23-29,31-48,55-59,61-70H,9-21H2,1-7H3/t23-,24+,25-,26-,27-,28-,29-,31+,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,51+,52-,53-,54+/m1/s1
• InChIKey: LMTKTWLYNOYYDO-OLZSDEIJSA-N
• XLogP: -3.41
• TPSA: 394.36 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.27
LogP ≤ 5	-3.41
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	24

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

The IUPAC name of (4S,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2R,3R,4S,5S,6R)-3-[(2S,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-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one (CID 162997541) is (4S,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2R,3R,4S,5S,6R)-3-[(2S,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-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one.

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

The canonical SMILES for (4S,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2R,3R,4S,5S,6R)-3-[(2S,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-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one is CC1(C)C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@]2(CO)C(=O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1.

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

The InChIKey is LMTKTWLYNOYYDO-OLZSDEIJSA-N. The full InChI is InChI=1S/C54H88O24/c1-49(2)14-23-22-8-9-29-51(5)12-11-31(50(3,4)28(51)10-13-52(29,6)53(22,7)15-30(60)54(23,21-59)32(16-49)76-45-41(69)37(65)33(61)24(17-55)71-45)75-47-43(39(67)35(63)26(19-57)73-47)78-48-44(40(68)36(64)27(20-58)74-48)77-46-42(70)38(66)34(62)25(18-56)72-46/h8,23-29,31-48,55-59,61-70H,9-21H2,1-7H3/t23-,24+,25-,26-,27-,28-,29-,31+,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,51+,52-,53-,54+/m1/s1.

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

(4S,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2R,3R,4S,5S,6R)-3-[(2S,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-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one has a molecular weight of 1121.27 g/mol, XLogP of -3.41, 13 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2R,3R,4S,5S,6R)-3-[(2S,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-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one is sourced from PubChem (CID 162997541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).