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

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

(16E,24E,26E,28E)-1,18,19-trihydroxy-12-[1-(4-hydroxy-3-methylcyclohexyl)propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 6475651) has the molecular formula C50H77NO12 and a molecular weight of 884.16 g/mol. Its IUPAC name is (16E,24E,26E,28E)-1,18,19-trihydroxy-12-[1-(4-hydroxy-3-methylcyclohexyl)propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-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	(16E,24E,26E,28E)-1,18,19-trihydroxy-12-[1-(4-hydroxy-3-methylcyclohexyl)propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
PubChem CID	6475651
Molecular Formula	C50H77NO12
Molecular Weight	884.16 g/mol
Exact Mass	883.54
IUPAC Name	(16E,24E,26E,28E)-1,18,19-trihydroxy-12-[1-(4-hydroxy-3-methylcyclohexyl)propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
SMILES	COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(C)C2)CC(=O)C(C)/C=C(\C)C(O)C(O)C(=O)C(C)CC(C)/C=C\C=C\C=C\1C
InChI	InChI=1S/C50H77NO12/c1-29-15-11-10-12-16-30(2)42(61-9)27-38-20-18-36(8)50(60,63-38)47(57)48(58)51-22-14-13-17-39(51)49(59)62-43(33(5)26-37-19-21-40(52)32(4)25-37)28-41(53)31(3)24-35(7)45(55)46(56)44(54)34(6)23-29/h10-12,15-16,24,29,31-34,36-40,42-43,45-46,52,55-56,60H,13-14,17-23,25-28H2,1-9H3/b12-10+,15-11-,30-16+,35-24+
InChIKey	YJEYTLWOXPHQHA-HQWOBHPPSA-N
XLogP	6.15
TPSA	197.20 Å²
H-Bond Donors	4
H-Bond Acceptors	12
Rotatable Bonds	4
Heavy Atoms	63
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.16
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (16E,24E,26E,28E)-1,18,19-trihydroxy-12-[1-(4-hydroxy-3-methylcyclohexyl)propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-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 (16E,24E,26E,28E)-1,18,19-trihydroxy-12-[1-(4-hydroxy-3-methylcyclohexyl)propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 6475651) is (16E,24E,26E,28E)-1,18,19-trihydroxy-12-[1-(4-hydroxy-3-methylcyclohexyl)propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-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 (16E,24E,26E,28E)-1,18,19-trihydroxy-12-[1-(4-hydroxy-3-methylcyclohexyl)propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-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 (16E,24E,26E,28E)-1,18,19-trihydroxy-12-[1-(4-hydroxy-3-methylcyclohexyl)propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(C)C2)CC(=O)C(C)/C=C(\C)C(O)C(O)C(=O)C(C)CC(C)/C=C\C=C\C=C\1C.

What is the InChIKey of (16E,24E,26E,28E)-1,18,19-trihydroxy-12-[1-(4-hydroxy-3-methylcyclohexyl)propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-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 YJEYTLWOXPHQHA-HQWOBHPPSA-N. The full InChI is InChI=1S/C50H77NO12/c1-29-15-11-10-12-16-30(2)42(61-9)27-38-20-18-36(8)50(60,63-38)47(57)48(58)51-22-14-13-17-39(51)49(59)62-43(33(5)26-37-19-21-40(52)32(4)25-37)28-41(53)31(3)24-35(7)45(55)46(56)44(54)34(6)23-29/h10-12,15-16,24,29,31-34,36-40,42-43,45-46,52,55-56,60H,13-14,17-23,25-28H2,1-9H3/b12-10+,15-11-,30-16+,35-24+.

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

(16E,24E,26E,28E)-1,18,19-trihydroxy-12-[1-(4-hydroxy-3-methylcyclohexyl)propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-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 884.16 g/mol, XLogP of 6.15, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (16E,24E,26E,28E)-1,18,19-trihydroxy-12-[1-(4-hydroxy-3-methylcyclohexyl)propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-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 6475651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).