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

C52H81NO12 — CID 90708609

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

(1R,9S,12S,18R,19R,21S,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-methylcyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 90708609) has the molecular formula C52H81NO12 and a molecular weight of 912.21 g/mol. Its IUPAC name is (1R,9S,12S,18R,19R,21S,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-methylcyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: (1R,9S,12S,18R,19R,21S,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-methylcyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 90708609
• Molecular Formula: C52H81NO12
• Molecular Weight: 912.21 g/mol
• Exact Mass: 911.58
• IUPAC Name: (1R,9S,12S,18R,19R,21S,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-methylcyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-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](C)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@@H](O)[C@@H](OC)C(=O)[C@@H](C)C[C@H](C)/C=C\C=CC=C1C
• InChI: InChI=1S/C52H81NO12/c1-31-17-13-12-14-18-32(2)44(62-10)29-40-23-21-38(8)52(60,65-40)49(57)50(58)53-24-16-15-19-41(53)51(59)64-45(35(5)27-39-22-20-33(3)43(28-39)61-9)30-42(54)34(4)26-37(7)47(56)48(63-11)46(55)36(6)25-31/h12-14,17-18,26,31,33,35-41,43-45,47-48,56,60H,15-16,19-25,27-30H2,1-11H3/b14-12?,17-13-,32-18?,34-26?/t31-,33+,35-,36+,37?,38-,39+,40+,41+,43-,44+,45+,47-,48+,52-/m1/s1
• InChIKey: HHIFLLVMRTZHBR-HDSRTZIISA-N
• XLogP: 7.46
• TPSA: 175.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.21
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,9S,12S,18R,19R,21S,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-methylcyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone (CID 90708609) is (1R,9S,12S,18R,19R,21S,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-methylcyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone.

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

The canonical SMILES for (1R,9S,12S,18R,19R,21S,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-methylcyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-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](C)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@@H](O)[C@@H](OC)C(=O)[C@@H](C)C[C@H](C)/C=C\C=CC=C1C.

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

The InChIKey is HHIFLLVMRTZHBR-HDSRTZIISA-N. The full InChI is InChI=1S/C52H81NO12/c1-31-17-13-12-14-18-32(2)44(62-10)29-40-23-21-38(8)52(60,65-40)49(57)50(58)53-24-16-15-19-41(53)51(59)64-45(35(5)27-39-22-20-33(3)43(28-39)61-9)30-42(54)34(4)26-37(7)47(56)48(63-11)46(55)36(6)25-31/h12-14,17-18,26,31,33,35-41,43-45,47-48,56,60H,15-16,19-25,27-30H2,1-11H3/b14-12?,17-13-,32-18?,34-26?/t31-,33+,35-,36+,37?,38-,39+,40+,41+,43-,44+,45+,47-,48+,52-/m1/s1.

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

(1R,9S,12S,18R,19R,21S,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-methylcyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 912.21 g/mol, XLogP of 7.46, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,18R,19R,21S,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-methylcyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 90708609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).