(3R)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(1S,2R,4aR,4bS,6R,6aR,10aS,12aR)-2-(1-carboxyethenyl)-6-hydroxy-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

C48H74O20 — CID 162928310

About (3R)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(1S,2R,4aR,4bS,6R,6aR,10aS,12aR)-2-(1-carboxyethenyl)-6-hydroxy-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

(3R)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(1S,2R,4aR,4bS,6R,6aR,10aS,12aR)-2-(1-carboxyethenyl)-6-hydroxy-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (PubChem CID 162928310) has the molecular formula C48H74O20 and a molecular weight of 971.10 g/mol. Its IUPAC name is (3R)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(1S,2R,4aR,4bS,6R,6aR,10aS,12aR)-2-(1-carboxyethenyl)-6-hydroxy-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (3R)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(1S,2R,4aR,4bS,6R,6aR,10aS,12aR)-2-(1-carboxyethenyl)-6-hydroxy-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
• PubChem CID: 162928310
• Molecular Formula: C48H74O20
• Molecular Weight: 971.10 g/mol
• Exact Mass: 970.48
• IUPAC Name: (3R)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(1S,2R,4aR,4bS,6R,6aR,10aS,12aR)-2-(1-carboxyethenyl)-6-hydroxy-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
• SMILES: C=C(C(=O)O)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)O[C@@H]4O[C@H](CO[C@@H]5O[C@H](COC(=O)C[C@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)C[C@]32C)[C@]1(C)CCCO
• InChI: InChI=1S/C48H74O20/c1-23(39(60)61)24-11-13-46(6)29(45(24,5)12-8-16-49)10-9-25-26-17-43(2,3)14-15-48(26,30(50)18-47(25,46)7)42(62)68-41-38(59)36(57)34(55)28(67-41)22-65-40-37(58)35(56)33(54)27(66-40)21-64-32(53)20-44(4,63)19-31(51)52/h9,24,26-30,33-38,40-41,49-50,54-59,63H,1,8,10-22H2,2-7H3,(H,51,52)(H,60,61)/t24-,26-,27+,28+,29+,30+,33+,34+,35-,36-,37+,38+,40+,41-,44+,45+,46+,47+,48+/m0/s1
• InChIKey: UIXPJVJPQYIJCB-SWUUMRSOSA-N
• XLogP: 0.69
• TPSA: 336.96 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.10
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(1S,2R,4aR,4bS,6R,6aR,10aS,12aR)-2-(1-carboxyethenyl)-6-hydroxy-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The IUPAC name of (3R)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(1S,2R,4aR,4bS,6R,6aR,10aS,12aR)-2-(1-carboxyethenyl)-6-hydroxy-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (CID 162928310) is (3R)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(1S,2R,4aR,4bS,6R,6aR,10aS,12aR)-2-(1-carboxyethenyl)-6-hydroxy-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.

What is the SMILES notation for (3R)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(1S,2R,4aR,4bS,6R,6aR,10aS,12aR)-2-(1-carboxyethenyl)-6-hydroxy-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The canonical SMILES for (3R)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(1S,2R,4aR,4bS,6R,6aR,10aS,12aR)-2-(1-carboxyethenyl)-6-hydroxy-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is C=C(C(=O)O)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)O[C@@H]4O[C@H](CO[C@@H]5O[C@H](COC(=O)C[C@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)C[C@]32C)[C@]1(C)CCCO.

What is the InChIKey of (3R)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(1S,2R,4aR,4bS,6R,6aR,10aS,12aR)-2-(1-carboxyethenyl)-6-hydroxy-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The InChIKey is UIXPJVJPQYIJCB-SWUUMRSOSA-N. The full InChI is InChI=1S/C48H74O20/c1-23(39(60)61)24-11-13-46(6)29(45(24,5)12-8-16-49)10-9-25-26-17-43(2,3)14-15-48(26,30(50)18-47(25,46)7)42(62)68-41-38(59)36(57)34(55)28(67-41)22-65-40-37(58)35(56)33(54)27(66-40)21-64-32(53)20-44(4,63)19-31(51)52/h9,24,26-30,33-38,40-41,49-50,54-59,63H,1,8,10-22H2,2-7H3,(H,51,52)(H,60,61)/t24-,26-,27+,28+,29+,30+,33+,34+,35-,36-,37+,38+,40+,41-,44+,45+,46+,47+,48+/m0/s1.

What are the key properties of (3R)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(1S,2R,4aR,4bS,6R,6aR,10aS,12aR)-2-(1-carboxyethenyl)-6-hydroxy-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

(3R)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(1S,2R,4aR,4bS,6R,6aR,10aS,12aR)-2-(1-carboxyethenyl)-6-hydroxy-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid has a molecular weight of 971.10 g/mol, XLogP of 0.69, 16 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(1S,2R,4aR,4bS,6R,6aR,10aS,12aR)-2-(1-carboxyethenyl)-6-hydroxy-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 162928310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).