4-O-[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] 1-O-[[5-[[4-[[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxymethyl]-4-oxopyran-2-yl]methyl] butanedioate

C75H112O12 — CID 102284946

About 4-O-[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] 1-O-[[5-[[4-[[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxymethyl]-4-oxopyran-2-yl]methyl] butanedioate

4-O-[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] 1-O-[[5-[[4-[[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxymethyl]-4-oxopyran-2-yl]methyl] butanedioate (PubChem CID 102284946) has the molecular formula C75H112O12 and a molecular weight of 1205.71 g/mol. Its IUPAC name is 4-O-[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] 1-O-[[5-[[4-[[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxymethyl]-4-oxopyran-2-yl]methyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] 1-O-[[5-[[4-[[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxymethyl]-4-oxopyran-2-yl]methyl] butanedioate
• PubChem CID: 102284946
• Molecular Formula: C75H112O12
• Molecular Weight: 1205.71 g/mol
• Exact Mass: 1204.82
• IUPAC Name: 4-O-[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] 1-O-[[5-[[4-[[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxymethyl]-4-oxopyran-2-yl]methyl] butanedioate
• SMILES: CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)CC3=CC[C@H]4C(C)(C)[C@H](OC(=O)CCC(=O)OCc5cc(=O)c(COC(=O)CCC(=O)O[C@@H]6CC[C@]7(C)[C@H]8CC[C@H]9[C@@](C)(CC[C@H]%10C(C)(C)[C@@H](O)CC[C@@]%109C)CC8=CC[C@H]7C6(C)C)co5)CC[C@]4(C)[C@H]3CC[C@@H]12
• InChI: InChI=1S/C75H112O12/c1-66(2)54-27-33-70(9)40-45-15-19-52-68(5,6)60(31-37-72(52,11)49(45)17-21-56(70)74(54,13)35-29-58(66)77)86-64(81)25-23-62(79)84-43-47-42-83-48(39-51(47)76)44-85-63(80)24-26-65(82)87-61-32-38-73(12)50-18-22-57-71(10,41-46(50)16-20-53(73)69(61,7)8)34-28-55-67(3,4)59(78)30-36-75(55,57)14/h15-16,39,42,49-50,52-61,77-78H,17-38,40-41,43-44H2,1-14H3/t49-,50-,52-,53-,54-,55-,56-,57-,58-,59-,60+,61+,70-,71-,72+,73+,74-,75-/m0/s1
• InChIKey: YRRSXPRLWVUECF-ODIBZQMFSA-N
• XLogP: 15.69
• TPSA: 175.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.71
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] 1-O-[[5-[[4-[[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxymethyl]-4-oxopyran-2-yl]methyl] butanedioate?

The IUPAC name of 4-O-[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] 1-O-[[5-[[4-[[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxymethyl]-4-oxopyran-2-yl]methyl] butanedioate (CID 102284946) is 4-O-[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] 1-O-[[5-[[4-[[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxymethyl]-4-oxopyran-2-yl]methyl] butanedioate.

What is the SMILES notation for 4-O-[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] 1-O-[[5-[[4-[[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxymethyl]-4-oxopyran-2-yl]methyl] butanedioate?

The canonical SMILES for 4-O-[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] 1-O-[[5-[[4-[[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxymethyl]-4-oxopyran-2-yl]methyl] butanedioate is CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)CC3=CC[C@H]4C(C)(C)[C@H](OC(=O)CCC(=O)OCc5cc(=O)c(COC(=O)CCC(=O)O[C@@H]6CC[C@]7(C)[C@H]8CC[C@H]9[C@@](C)(CC[C@H]%10C(C)(C)[C@@H](O)CC[C@@]%109C)CC8=CC[C@H]7C6(C)C)co5)CC[C@]4(C)[C@H]3CC[C@@H]12.

What is the InChIKey of 4-O-[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] 1-O-[[5-[[4-[[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxymethyl]-4-oxopyran-2-yl]methyl] butanedioate?

The InChIKey is YRRSXPRLWVUECF-ODIBZQMFSA-N. The full InChI is InChI=1S/C75H112O12/c1-66(2)54-27-33-70(9)40-45-15-19-52-68(5,6)60(31-37-72(52,11)49(45)17-21-56(70)74(54,13)35-29-58(66)77)86-64(81)25-23-62(79)84-43-47-42-83-48(39-51(47)76)44-85-63(80)24-26-65(82)87-61-32-38-73(12)50-18-22-57-71(10,41-46(50)16-20-53(73)69(61,7)8)34-28-55-67(3,4)59(78)30-36-75(55,57)14/h15-16,39,42,49-50,52-61,77-78H,17-38,40-41,43-44H2,1-14H3/t49-,50-,52-,53-,54-,55-,56-,57-,58-,59-,60+,61+,70-,71-,72+,73+,74-,75-/m0/s1.

What are the key properties of 4-O-[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] 1-O-[[5-[[4-[[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxymethyl]-4-oxopyran-2-yl]methyl] butanedioate?

4-O-[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] 1-O-[[5-[[4-[[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxymethyl]-4-oxopyran-2-yl]methyl] butanedioate has a molecular weight of 1205.71 g/mol, XLogP of 15.69, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] 1-O-[[5-[[4-[[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxymethyl]-4-oxopyran-2-yl]methyl] butanedioate is sourced from PubChem (CID 102284946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).