[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(1S,2R,5R,7R,8R,10R,11S,13S,14S,15S)-14-hydroxy-8-methoxy-2,15-dimethyl-14-propan-2-yl-13-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate

C43H62O14 — CID 16747873

About [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(1S,2R,5R,7R,8R,10R,11S,13S,14S,15S)-14-hydroxy-8-methoxy-2,15-dimethyl-14-propan-2-yl-13-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate

[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(1S,2R,5R,7R,8R,10R,11S,13S,14S,15S)-14-hydroxy-8-methoxy-2,15-dimethyl-14-propan-2-yl-13-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate (PubChem CID 16747873) has the molecular formula C43H62O14 and a molecular weight of 802.96 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(1S,2R,5R,7R,8R,10R,11S,13S,14S,15S)-14-hydroxy-8-methoxy-2,15-dimethyl-14-propan-2-yl-13-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(1S,2R,5R,7R,8R,10R,11S,13S,14S,15S)-14-hydroxy-8-methoxy-2,15-dimethyl-14-propan-2-yl-13-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
• PubChem CID: 16747873
• Molecular Formula: C43H62O14
• Molecular Weight: 802.96 g/mol
• Exact Mass: 802.41
• IUPAC Name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(1S,2R,5R,7R,8R,10R,11S,13S,14S,15S)-14-hydroxy-8-methoxy-2,15-dimethyl-14-propan-2-yl-13-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](O[C@H]4C[C@H]5[C@@H]6C[C@@H](OC)[C@]78C[C@H]7CC[C@]8(C)[C@H]6CC[C@]5(C)[C@@]4(O)C(C)C)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc1
• InChI: InChI=1S/C43H62O14/c1-21(2)43(49)32(17-28-26-16-31(51-7)42-18-24(42)12-14-40(42,4)27(26)13-15-41(28,43)5)55-39-36(54-22(3)44)34(30(46)20-53-39)57-38-35(33(47)29(45)19-52-38)56-37(48)23-8-10-25(50-6)11-9-23/h8-11,21,24,26-36,38-39,45-47,49H,12-20H2,1-7H3/t24-,26-,27+,28+,29-,30+,31-,32+,33+,34+,35-,36-,38+,39+,40-,41+,42+,43-/m1/s1
• InChIKey: YIMSPPHZRWBXFO-NZJZQACCSA-N
• XLogP: 3.38
• TPSA: 188.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.96
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(1S,2R,5R,7R,8R,10R,11S,13S,14S,15S)-14-hydroxy-8-methoxy-2,15-dimethyl-14-propan-2-yl-13-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate?

The IUPAC name of [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(1S,2R,5R,7R,8R,10R,11S,13S,14S,15S)-14-hydroxy-8-methoxy-2,15-dimethyl-14-propan-2-yl-13-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate (CID 16747873) is [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(1S,2R,5R,7R,8R,10R,11S,13S,14S,15S)-14-hydroxy-8-methoxy-2,15-dimethyl-14-propan-2-yl-13-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate.

What is the SMILES notation for [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(1S,2R,5R,7R,8R,10R,11S,13S,14S,15S)-14-hydroxy-8-methoxy-2,15-dimethyl-14-propan-2-yl-13-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate?

The canonical SMILES for [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(1S,2R,5R,7R,8R,10R,11S,13S,14S,15S)-14-hydroxy-8-methoxy-2,15-dimethyl-14-propan-2-yl-13-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](O[C@H]4C[C@H]5[C@@H]6C[C@@H](OC)[C@]78C[C@H]7CC[C@]8(C)[C@H]6CC[C@]5(C)[C@@]4(O)C(C)C)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc1.

What is the InChIKey of [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(1S,2R,5R,7R,8R,10R,11S,13S,14S,15S)-14-hydroxy-8-methoxy-2,15-dimethyl-14-propan-2-yl-13-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate?

The InChIKey is YIMSPPHZRWBXFO-NZJZQACCSA-N. The full InChI is InChI=1S/C43H62O14/c1-21(2)43(49)32(17-28-26-16-31(51-7)42-18-24(42)12-14-40(42,4)27(26)13-15-41(28,43)5)55-39-36(54-22(3)44)34(30(46)20-53-39)57-38-35(33(47)29(45)19-52-38)56-37(48)23-8-10-25(50-6)11-9-23/h8-11,21,24,26-36,38-39,45-47,49H,12-20H2,1-7H3/t24-,26-,27+,28+,29-,30+,31-,32+,33+,34+,35-,36-,38+,39+,40-,41+,42+,43-/m1/s1.

What are the key properties of [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(1S,2R,5R,7R,8R,10R,11S,13S,14S,15S)-14-hydroxy-8-methoxy-2,15-dimethyl-14-propan-2-yl-13-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate?

[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(1S,2R,5R,7R,8R,10R,11S,13S,14S,15S)-14-hydroxy-8-methoxy-2,15-dimethyl-14-propan-2-yl-13-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate has a molecular weight of 802.96 g/mol, XLogP of 3.38, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(1S,2R,5R,7R,8R,10R,11S,13S,14S,15S)-14-hydroxy-8-methoxy-2,15-dimethyl-14-propan-2-yl-13-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 16747873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).