(1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-30-[[(2R)-1,4-dioxan-2-yl]methoxy]-1,18-dihydroxy-19-methoxy-37-[[(1S,3R,4R)-3-methoxy-4-(2-methoxyethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

C57H87NO16 — CID 167174090

About (1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-30-[[(2R)-1,4-dioxan-2-yl]methoxy]-1,18-dihydroxy-19-methoxy-37-[[(1S,3R,4R)-3-methoxy-4-(2-methoxyethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

(1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-30-[[(2R)-1,4-dioxan-2-yl]methoxy]-1,18-dihydroxy-19-methoxy-37-[[(1S,3R,4R)-3-methoxy-4-(2-methoxyethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 167174090) has the molecular formula C57H87NO16 and a molecular weight of 1042.31 g/mol. Its IUPAC name is (1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-30-[[(2R)-1,4-dioxan-2-yl]methoxy]-1,18-dihydroxy-19-methoxy-37-[[(1S,3R,4R)-3-methoxy-4-(2-methoxyethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: (1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-30-[[(2R)-1,4-dioxan-2-yl]methoxy]-1,18-dihydroxy-19-methoxy-37-[[(1S,3R,4R)-3-methoxy-4-(2-methoxyethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 167174090
• Molecular Formula: C57H87NO16
• Molecular Weight: 1042.31 g/mol
• Exact Mass: 1041.60
• IUPAC Name: (1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-30-[[(2R)-1,4-dioxan-2-yl]methoxy]-1,18-dihydroxy-19-methoxy-37-[[(1S,3R,4R)-3-methoxy-4-(2-methoxyethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• SMILES: COCCO[C@@H]1CC[C@@H](CC2[C@H]3CCCN4C(=O)C(=O)[C@]5(O)O[C@@H](CC[C@H]5C)C[C@H](OC[C@H]5COCCO5)/C(C)=C\C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C\[C@@H](C)C(=O)C[C@@H]2OC(=O)C34)C[C@H]1OC
• InChI: InChI=1S/C57H87NO16/c1-34-14-11-10-12-15-35(2)47(72-33-42-32-69-23-25-70-42)30-41-19-17-39(6)57(65,74-41)54(62)55(63)58-21-13-16-43-44(28-40-18-20-46(49(29-40)67-8)71-24-22-66-7)48(73-56(64)50(43)58)31-45(59)36(3)27-38(5)52(61)53(68-9)51(60)37(4)26-34/h10-12,14-15,27,34,36-37,39-44,46-50,52-53,61,65H,13,16-26,28-33H2,1-9H3/b12-10-,14-11-,35-15-,38-27-/t34-,36-,37-,39-,40+,41+,42-,43-,44?,46-,47+,48+,49-,50?,52-,53+,57-/m1/s1
• InChIKey: BUFPBYKKCMFUQH-WPIBFTNQSA-N
• XLogP: 5.86
• TPSA: 212.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.31
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-30-[[(2R)-1,4-dioxan-2-yl]methoxy]-1,18-dihydroxy-19-methoxy-37-[[(1S,3R,4R)-3-methoxy-4-(2-methoxyethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The IUPAC name of (1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-30-[[(2R)-1,4-dioxan-2-yl]methoxy]-1,18-dihydroxy-19-methoxy-37-[[(1S,3R,4R)-3-methoxy-4-(2-methoxyethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 167174090) is (1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-30-[[(2R)-1,4-dioxan-2-yl]methoxy]-1,18-dihydroxy-19-methoxy-37-[[(1S,3R,4R)-3-methoxy-4-(2-methoxyethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

What is the SMILES notation for (1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-30-[[(2R)-1,4-dioxan-2-yl]methoxy]-1,18-dihydroxy-19-methoxy-37-[[(1S,3R,4R)-3-methoxy-4-(2-methoxyethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The canonical SMILES for (1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-30-[[(2R)-1,4-dioxan-2-yl]methoxy]-1,18-dihydroxy-19-methoxy-37-[[(1S,3R,4R)-3-methoxy-4-(2-methoxyethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is COCCO[C@@H]1CC[C@@H](CC2[C@H]3CCCN4C(=O)C(=O)[C@]5(O)O[C@@H](CC[C@H]5C)C[C@H](OC[C@H]5COCCO5)/C(C)=C\C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C\[C@@H](C)C(=O)C[C@@H]2OC(=O)C34)C[C@H]1OC.

What is the InChIKey of (1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-30-[[(2R)-1,4-dioxan-2-yl]methoxy]-1,18-dihydroxy-19-methoxy-37-[[(1S,3R,4R)-3-methoxy-4-(2-methoxyethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The InChIKey is BUFPBYKKCMFUQH-WPIBFTNQSA-N. The full InChI is InChI=1S/C57H87NO16/c1-34-14-11-10-12-15-35(2)47(72-33-42-32-69-23-25-70-42)30-41-19-17-39(6)57(65,74-41)54(62)55(63)58-21-13-16-43-44(28-40-18-20-46(49(29-40)67-8)71-24-22-66-7)48(73-56(64)50(43)58)31-45(59)36(3)27-38(5)52(61)53(68-9)51(60)37(4)26-34/h10-12,14-15,27,34,36-37,39-44,46-50,52-53,61,65H,13,16-26,28-33H2,1-9H3/b12-10-,14-11-,35-15-,38-27-/t34-,36-,37-,39-,40+,41+,42-,43-,44?,46-,47+,48+,49-,50?,52-,53+,57-/m1/s1.

What are the key properties of (1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-30-[[(2R)-1,4-dioxan-2-yl]methoxy]-1,18-dihydroxy-19-methoxy-37-[[(1S,3R,4R)-3-methoxy-4-(2-methoxyethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

(1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-30-[[(2R)-1,4-dioxan-2-yl]methoxy]-1,18-dihydroxy-19-methoxy-37-[[(1S,3R,4R)-3-methoxy-4-(2-methoxyethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 1042.31 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-30-[[(2R)-1,4-dioxan-2-yl]methoxy]-1,18-dihydroxy-19-methoxy-37-[[(1S,3R,4R)-3-methoxy-4-(2-methoxyethoxy)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 167174090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).