(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18,21-trihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

C51H77N5O13 — CID 25031257

About (1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18,21-trihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18,21-trihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 25031257) has the molecular formula C51H77N5O13 and a molecular weight of 968.20 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18,21-trihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: (1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18,21-trihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 25031257
• Molecular Formula: C51H77N5O13
• Molecular Weight: 968.20 g/mol
• Exact Mass: 967.55
• IUPAC Name: (1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18,21-trihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• 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](n3cnnn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)C(O)C[C@H](C)/C=C\C=C\C=C\1C
• InChI: InChI=1S/C51H77N5O13/c1-30-15-11-10-12-16-31(2)42(65-7)27-37-20-18-35(6)51(64,69-37)48(61)49(62)55-22-14-13-17-39(55)50(63)68-43(33(4)25-36-19-21-38(44(26-36)66-8)56-29-52-53-54-56)28-40(57)32(3)24-34(5)45(59)47(67-9)46(60)41(58)23-30/h10-12,15-16,24,29-30,32-33,35-39,41-45,47,58-59,64H,13-14,17-23,25-28H2,1-9H3/b12-10+,15-11-,31-16+,34-24+/t30-,32-,33-,35-,36+,37+,38+,39+,41?,42+,43+,44-,45-,47-,51-/m1/s1
• InChIKey: OXCVQAHLRPONTC-RFOZZSOQSA-N
• XLogP: 4.77
• TPSA: 239.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.20
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18,21-trihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The IUPAC name of (1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18,21-trihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 25031257) is (1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18,21-trihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

What is the SMILES notation for (1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18,21-trihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The canonical SMILES for (1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18,21-trihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone 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](n3cnnn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)C(O)C[C@H](C)/C=C\C=C\C=C\1C.

What is the InChIKey of (1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18,21-trihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The InChIKey is OXCVQAHLRPONTC-RFOZZSOQSA-N. The full InChI is InChI=1S/C51H77N5O13/c1-30-15-11-10-12-16-31(2)42(65-7)27-37-20-18-35(6)51(64,69-37)48(61)49(62)55-22-14-13-17-39(55)50(63)68-43(33(4)25-36-19-21-38(44(26-36)66-8)56-29-52-53-54-56)28-40(57)32(3)24-34(5)45(59)47(67-9)46(60)41(58)23-30/h10-12,15-16,24,29-30,32-33,35-39,41-45,47,58-59,64H,13-14,17-23,25-28H2,1-9H3/b12-10+,15-11-,31-16+,34-24+/t30-,32-,33-,35-,36+,37+,38+,39+,41?,42+,43+,44-,45-,47-,51-/m1/s1.

What are the key properties of (1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18,21-trihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18,21-trihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 968.20 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18,21-trihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 25031257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).