[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methylspiro[1,3-dioxane-2,9'-fluorene]-5-carboxylate

C69H93NO16 — CID 88853563

About [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methylspiro[1,3-dioxane-2,9'-fluorene]-5-carboxylate

[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methylspiro[1,3-dioxane-2,9'-fluorene]-5-carboxylate (PubChem CID 88853563) has the molecular formula C69H93NO16 and a molecular weight of 1192.49 g/mol. Its IUPAC name is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methylspiro[1,3-dioxane-2,9'-fluorene]-5-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methylspiro[1,3-dioxane-2,9'-fluorene]-5-carboxylate
• PubChem CID: 88853563
• Molecular Formula: C69H93NO16
• Molecular Weight: 1192.49 g/mol
• Exact Mass: 1191.65
• IUPAC Name: [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methylspiro[1,3-dioxane-2,9'-fluorene]-5-carboxylate
• SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C3(C)COC4(OC3)c3ccccc3-c3ccccc34)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](CO)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C
• InChI: InChI=1S/C69H93NO16/c1-41-20-12-11-13-21-42(2)58(80-9)36-49-29-27-47(7)68(79,86-49)63(75)64(76)70-31-19-18-26-55(70)65(77)84-59(37-56(72)43(3)33-46(6)62(74)52(38-71)61(73)45(5)32-41)44(4)34-48-28-30-57(60(35-48)81-10)85-66(78)67(8)39-82-69(83-40-67)53-24-16-14-22-50(53)51-23-15-17-25-54(51)69/h11-17,20-25,33,41,43-45,47-49,52,55,57-60,62,71,74,79H,18-19,26-32,34-40H2,1-10H3/b13-11-,20-12-,42-21-,46-33-/t41-,43-,44-,45-,47-,48+,49+,52+,55+,57-,58+,59+,60-,62-,68-/m1/s1
• InChIKey: WSVRRAGDKICMKZ-LCVTUZIPSA-N
• XLogP: 9.26
• TPSA: 230.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.49
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methylspiro[1,3-dioxane-2,9'-fluorene]-5-carboxylate?

The IUPAC name of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methylspiro[1,3-dioxane-2,9'-fluorene]-5-carboxylate (CID 88853563) is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methylspiro[1,3-dioxane-2,9'-fluorene]-5-carboxylate.

What is the SMILES notation for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methylspiro[1,3-dioxane-2,9'-fluorene]-5-carboxylate?

The canonical SMILES for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methylspiro[1,3-dioxane-2,9'-fluorene]-5-carboxylate is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C3(C)COC4(OC3)c3ccccc3-c3ccccc34)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](CO)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C.

What is the InChIKey of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methylspiro[1,3-dioxane-2,9'-fluorene]-5-carboxylate?

The InChIKey is WSVRRAGDKICMKZ-LCVTUZIPSA-N. The full InChI is InChI=1S/C69H93NO16/c1-41-20-12-11-13-21-42(2)58(80-9)36-49-29-27-47(7)68(79,86-49)63(75)64(76)70-31-19-18-26-55(70)65(77)84-59(37-56(72)43(3)33-46(6)62(74)52(38-71)61(73)45(5)32-41)44(4)34-48-28-30-57(60(35-48)81-10)85-66(78)67(8)39-82-69(83-40-67)53-24-16-14-22-50(53)51-23-15-17-25-54(51)69/h11-17,20-25,33,41,43-45,47-49,52,55,57-60,62,71,74,79H,18-19,26-32,34-40H2,1-10H3/b13-11-,20-12-,42-21-,46-33-/t41-,43-,44-,45-,47-,48+,49+,52+,55+,57-,58+,59+,60-,62-,68-/m1/s1.

What are the key properties of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methylspiro[1,3-dioxane-2,9'-fluorene]-5-carboxylate?

[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methylspiro[1,3-dioxane-2,9'-fluorene]-5-carboxylate has a molecular weight of 1192.49 g/mol, XLogP of 9.26, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 5-methylspiro[1,3-dioxane-2,9'-fluorene]-5-carboxylate is sourced from PubChem (CID 88853563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).