3-[[6-[(1S,4S,5R,9S,10S,13R)-13-[2-[(3S)-1,3-dihydroxybutan-2-yl]oxy-4-[1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3-(3,4,5-trihydroxyoxan-2-yl)oxybutyl]-5,9-dimethyl-14-methylidenetetracyclo[8.5.0.01,13.04,9]pentadecane-5-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C47H76O24 — CID 174032346

About 3-[[6-[(1S,4S,5R,9S,10S,13R)-13-[2-[(3S)-1,3-dihydroxybutan-2-yl]oxy-4-[1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3-(3,4,5-trihydroxyoxan-2-yl)oxybutyl]-5,9-dimethyl-14-methylidenetetracyclo[8.5.0.01,13.04,9]pentadecane-5-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[6-[(1S,4S,5R,9S,10S,13R)-13-[2-[(3S)-1,3-dihydroxybutan-2-yl]oxy-4-[1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3-(3,4,5-trihydroxyoxan-2-yl)oxybutyl]-5,9-dimethyl-14-methylidenetetracyclo[8.5.0.01,13.04,9]pentadecane-5-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 174032346) has the molecular formula C47H76O24 and a molecular weight of 1025.10 g/mol. Its IUPAC name is 3-[[6-[(1S,4S,5R,9S,10S,13R)-13-[2-[(3S)-1,3-dihydroxybutan-2-yl]oxy-4-[1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3-(3,4,5-trihydroxyoxan-2-yl)oxybutyl]-5,9-dimethyl-14-methylidenetetracyclo[8.5.0.01,13.04,9]pentadecane-5-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[6-[(1S,4S,5R,9S,10S,13R)-13-[2-[(3S)-1,3-dihydroxybutan-2-yl]oxy-4-[1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3-(3,4,5-trihydroxyoxan-2-yl)oxybutyl]-5,9-dimethyl-14-methylidenetetracyclo[8.5.0.01,13.04,9]pentadecane-5-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 174032346
• Molecular Formula: C47H76O24
• Molecular Weight: 1025.10 g/mol
• Exact Mass: 1024.47
• IUPAC Name: 3-[[6-[(1S,4S,5R,9S,10S,13R)-13-[2-[(3S)-1,3-dihydroxybutan-2-yl]oxy-4-[1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3-(3,4,5-trihydroxyoxan-2-yl)oxybutyl]-5,9-dimethyl-14-methylidenetetracyclo[8.5.0.01,13.04,9]pentadecane-5-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)[C@@H]2CC[C@@]13CC(OC(CO)[C@H](C)O)C(COC(OC(CO)[C@H](C)O)C(O)O)OC1OCC(O)C(O)C1O
• InChI: InChI=1S/C47H76O24/c1-21-14-47-12-7-30-44(4,9-6-10-45(30,5)43(63)71-41-38(60)36(58)35(57)29(70-41)20-64-33(55)13-32(53)54)31(47)8-11-46(21,47)15-25(67-26(16-48)22(2)50)28(69-40-37(59)34(56)24(52)18-65-40)19-66-42(39(61)62)68-27(17-49)23(3)51/h22-31,34-42,48-52,56-62H,1,6-20H2,2-5H3,(H,53,54)/t22-,23-,24?,25?,26?,27?,28?,29?,30-,31-,34?,35?,36?,37?,38?,40?,41?,42?,44+,45+,46+,47-/m0/s1
• InChIKey: MUGFHYVSHMVVTK-AVBSQSCVSA-N
• XLogP: -2.94
• TPSA: 388.04 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.10
LogP ≤ 5	-2.94
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(1S,4S,5R,9S,10S,13R)-13-[2-[(3S)-1,3-dihydroxybutan-2-yl]oxy-4-[1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3-(3,4,5-trihydroxyoxan-2-yl)oxybutyl]-5,9-dimethyl-14-methylidenetetracyclo[8.5.0.01,13.04,9]pentadecane-5-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[6-[(1S,4S,5R,9S,10S,13R)-13-[2-[(3S)-1,3-dihydroxybutan-2-yl]oxy-4-[1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3-(3,4,5-trihydroxyoxan-2-yl)oxybutyl]-5,9-dimethyl-14-methylidenetetracyclo[8.5.0.01,13.04,9]pentadecane-5-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 174032346) is 3-[[6-[(1S,4S,5R,9S,10S,13R)-13-[2-[(3S)-1,3-dihydroxybutan-2-yl]oxy-4-[1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3-(3,4,5-trihydroxyoxan-2-yl)oxybutyl]-5,9-dimethyl-14-methylidenetetracyclo[8.5.0.01,13.04,9]pentadecane-5-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[6-[(1S,4S,5R,9S,10S,13R)-13-[2-[(3S)-1,3-dihydroxybutan-2-yl]oxy-4-[1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3-(3,4,5-trihydroxyoxan-2-yl)oxybutyl]-5,9-dimethyl-14-methylidenetetracyclo[8.5.0.01,13.04,9]pentadecane-5-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[6-[(1S,4S,5R,9S,10S,13R)-13-[2-[(3S)-1,3-dihydroxybutan-2-yl]oxy-4-[1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3-(3,4,5-trihydroxyoxan-2-yl)oxybutyl]-5,9-dimethyl-14-methylidenetetracyclo[8.5.0.01,13.04,9]pentadecane-5-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)[C@@H]2CC[C@@]13CC(OC(CO)[C@H](C)O)C(COC(OC(CO)[C@H](C)O)C(O)O)OC1OCC(O)C(O)C1O.

What is the InChIKey of 3-[[6-[(1S,4S,5R,9S,10S,13R)-13-[2-[(3S)-1,3-dihydroxybutan-2-yl]oxy-4-[1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3-(3,4,5-trihydroxyoxan-2-yl)oxybutyl]-5,9-dimethyl-14-methylidenetetracyclo[8.5.0.01,13.04,9]pentadecane-5-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is MUGFHYVSHMVVTK-AVBSQSCVSA-N. The full InChI is InChI=1S/C47H76O24/c1-21-14-47-12-7-30-44(4,9-6-10-45(30,5)43(63)71-41-38(60)36(58)35(57)29(70-41)20-64-33(55)13-32(53)54)31(47)8-11-46(21,47)15-25(67-26(16-48)22(2)50)28(69-40-37(59)34(56)24(52)18-65-40)19-66-42(39(61)62)68-27(17-49)23(3)51/h22-31,34-42,48-52,56-62H,1,6-20H2,2-5H3,(H,53,54)/t22-,23-,24?,25?,26?,27?,28?,29?,30-,31-,34?,35?,36?,37?,38?,40?,41?,42?,44+,45+,46+,47-/m0/s1.

What are the key properties of 3-[[6-[(1S,4S,5R,9S,10S,13R)-13-[2-[(3S)-1,3-dihydroxybutan-2-yl]oxy-4-[1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3-(3,4,5-trihydroxyoxan-2-yl)oxybutyl]-5,9-dimethyl-14-methylidenetetracyclo[8.5.0.01,13.04,9]pentadecane-5-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[6-[(1S,4S,5R,9S,10S,13R)-13-[2-[(3S)-1,3-dihydroxybutan-2-yl]oxy-4-[1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3-(3,4,5-trihydroxyoxan-2-yl)oxybutyl]-5,9-dimethyl-14-methylidenetetracyclo[8.5.0.01,13.04,9]pentadecane-5-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 1025.10 g/mol, XLogP of -2.94, 23 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[(1S,4S,5R,9S,10S,13R)-13-[2-[(3S)-1,3-dihydroxybutan-2-yl]oxy-4-[1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3-(3,4,5-trihydroxyoxan-2-yl)oxybutyl]-5,9-dimethyl-14-methylidenetetracyclo[8.5.0.01,13.04,9]pentadecane-5-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 174032346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).