methyl (1R,2R,3S,8S,14Z,18S,21S,22S,23E,27S,28R)-3-acetyloxy-2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate

C43H62O10 — CID 44826068

About methyl (1R,2R,3S,8S,14Z,18S,21S,22S,23E,27S,28R)-3-acetyloxy-2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate

methyl (1R,2R,3S,8S,14Z,18S,21S,22S,23E,27S,28R)-3-acetyloxy-2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate (PubChem CID 44826068) has the molecular formula C43H62O10 and a molecular weight of 738.96 g/mol. Its IUPAC name is methyl (1R,2R,3S,8S,14Z,18S,21S,22S,23E,27S,28R)-3-acetyloxy-2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2R,3S,8S,14Z,18S,21S,22S,23E,27S,28R)-3-acetyloxy-2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate
• PubChem CID: 44826068
• Molecular Formula: C43H62O10
• Molecular Weight: 738.96 g/mol
• Exact Mass: 738.43
• IUPAC Name: methyl (1R,2R,3S,8S,14Z,18S,21S,22S,23E,27S,28R)-3-acetyloxy-2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate
• SMILES: COC(=O)[C@]12CC(=O)[C@H](C(C)C)CC(=O)/C(C)=C\CCC(C)=CC(=O)[C@H]1CC(C)=C1C[C@H](OC(C)=O)[C@](C)(O)[C@H]3CC[C@@](C)(O)[C@H](CC/C(C)=C\[C@@H]12)O3
• InChI: InChI=1S/C43H62O10/c1-24(2)30-21-34(45)27(5)13-11-12-25(3)19-35(46)33-20-28(6)31-22-39(52-29(7)44)42(9,50)38-16-17-41(8,49)37(53-38)15-14-26(4)18-32(31)43(33,23-36(30)47)40(48)51-10/h13,18-19,24,30,32-33,37-39,49-50H,11-12,14-17,20-23H2,1-10H3/b25-19?,26-18-,27-13-/t30-,32-,33+,37-,38+,39-,41+,42+,43-/m0/s1
• InChIKey: HEWUSQZLMQVZRO-PIECNXHRSA-N
• XLogP: 6.66
• TPSA: 153.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.96
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,8S,14Z,18S,21S,22S,23E,27S,28R)-3-acetyloxy-2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate?

The IUPAC name of methyl (1R,2R,3S,8S,14Z,18S,21S,22S,23E,27S,28R)-3-acetyloxy-2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate (CID 44826068) is methyl (1R,2R,3S,8S,14Z,18S,21S,22S,23E,27S,28R)-3-acetyloxy-2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate.

What is the SMILES notation for methyl (1R,2R,3S,8S,14Z,18S,21S,22S,23E,27S,28R)-3-acetyloxy-2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate?

The canonical SMILES for methyl (1R,2R,3S,8S,14Z,18S,21S,22S,23E,27S,28R)-3-acetyloxy-2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate is COC(=O)[C@]12CC(=O)[C@H](C(C)C)CC(=O)/C(C)=C\CCC(C)=CC(=O)[C@H]1CC(C)=C1C[C@H](OC(C)=O)[C@](C)(O)[C@H]3CC[C@@](C)(O)[C@H](CC/C(C)=C\[C@@H]12)O3.

What is the InChIKey of methyl (1R,2R,3S,8S,14Z,18S,21S,22S,23E,27S,28R)-3-acetyloxy-2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate?

The InChIKey is HEWUSQZLMQVZRO-PIECNXHRSA-N. The full InChI is InChI=1S/C43H62O10/c1-24(2)30-21-34(45)27(5)13-11-12-25(3)19-35(46)33-20-28(6)31-22-39(52-29(7)44)42(9,50)38-16-17-41(8,49)37(53-38)15-14-26(4)18-32(31)43(33,23-36(30)47)40(48)51-10/h13,18-19,24,30,32-33,37-39,49-50H,11-12,14-17,20-23H2,1-10H3/b25-19?,26-18-,27-13-/t30-,32-,33+,37-,38+,39-,41+,42+,43-/m0/s1.

What are the key properties of methyl (1R,2R,3S,8S,14Z,18S,21S,22S,23E,27S,28R)-3-acetyloxy-2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate?

methyl (1R,2R,3S,8S,14Z,18S,21S,22S,23E,27S,28R)-3-acetyloxy-2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate has a molecular weight of 738.96 g/mol, XLogP of 6.66, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2R,3S,8S,14Z,18S,21S,22S,23E,27S,28R)-3-acetyloxy-2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate is sourced from PubChem (CID 44826068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).