[(1S,5R,6R,11R,13R,17S,18S)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-17-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate

C49H78O14 — CID 140669394

About [(1S,5R,6R,11R,13R,17S,18S)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-17-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate

[(1S,5R,6R,11R,13R,17S,18S)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-17-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate (PubChem CID 140669394) has the molecular formula C49H78O14 and a molecular weight of 891.15 g/mol. Its IUPAC name is [(1S,5R,6R,11R,13R,17S,18S)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-17-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate.

Molecular Properties

• Compound Name: [(1S,5R,6R,11R,13R,17S,18S)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-17-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate
• PubChem CID: 140669394
• Molecular Formula: C49H78O14
• Molecular Weight: 891.15 g/mol
• Exact Mass: 890.54
• IUPAC Name: [(1S,5R,6R,11R,13R,17S,18S)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-17-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate
• SMILES: CCCCCCCCCCCCCCCC1OCC(COC(=O)O[C@@H]2C(=O)C=C(C)[C@H]3C[C@H]4OC(=O)C(OC(=O)CC(O)(C(C)C)C(C)C)C5C(C)[C@@H](O)C6(O)OC[C@@]54C6C32C)O1
• InChI: InChI=1S/C49H78O14/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-38-57-26-33(60-38)27-58-45(54)63-42-35(50)23-31(6)34-24-36-47-28-59-49(56,44(47)46(34,42)8)41(52)32(7)39(47)40(43(53)61-36)62-37(51)25-48(55,29(2)3)30(4)5/h23,29-30,32-34,36,38-42,44,52,55-56H,9-22,24-28H2,1-8H3/t32?,33?,34-,36-,38?,39?,40?,41-,42-,44?,46?,47+,49?/m1/s1
• InChIKey: GADJLBQEZCZUKJ-WDAYYRJESA-N
• XLogP: 7.50
• TPSA: 193.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.15
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R,11R,13R,17S,18S)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-17-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate?

The IUPAC name of [(1S,5R,6R,11R,13R,17S,18S)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-17-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate (CID 140669394) is [(1S,5R,6R,11R,13R,17S,18S)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-17-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate.

What is the SMILES notation for [(1S,5R,6R,11R,13R,17S,18S)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-17-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate?

The canonical SMILES for [(1S,5R,6R,11R,13R,17S,18S)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-17-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate is CCCCCCCCCCCCCCCC1OCC(COC(=O)O[C@@H]2C(=O)C=C(C)[C@H]3C[C@H]4OC(=O)C(OC(=O)CC(O)(C(C)C)C(C)C)C5C(C)[C@@H](O)C6(O)OC[C@@]54C6C32C)O1.

What is the InChIKey of [(1S,5R,6R,11R,13R,17S,18S)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-17-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate?

The InChIKey is GADJLBQEZCZUKJ-WDAYYRJESA-N. The full InChI is InChI=1S/C49H78O14/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-38-57-26-33(60-38)27-58-45(54)63-42-35(50)23-31(6)34-24-36-47-28-59-49(56,44(47)46(34,42)8)41(52)32(7)39(47)40(43(53)61-36)62-37(51)25-48(55,29(2)3)30(4)5/h23,29-30,32-34,36,38-42,44,52,55-56H,9-22,24-28H2,1-8H3/t32?,33?,34-,36-,38?,39?,40?,41-,42-,44?,46?,47+,49?/m1/s1.

What are the key properties of [(1S,5R,6R,11R,13R,17S,18S)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-17-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate?

[(1S,5R,6R,11R,13R,17S,18S)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-17-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate has a molecular weight of 891.15 g/mol, XLogP of 7.50, 22 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R,6R,11R,13R,17S,18S)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-17-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate is sourced from PubChem (CID 140669394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).