(16E)-14-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-nitroso-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-16-ene-2,3,10-trione

C44H70N2O11 — CID 123464972

About (16E)-14-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-nitroso-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-16-ene-2,3,10-trione

(16E)-14-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-nitroso-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-16-ene-2,3,10-trione (PubChem CID 123464972) has the molecular formula C44H70N2O11 and a molecular weight of 803.05 g/mol. Its IUPAC name is (16E)-14-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-nitroso-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-16-ene-2,3,10-trione.

Molecular Properties

• Compound Name: (16E)-14-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-nitroso-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-16-ene-2,3,10-trione
• PubChem CID: 123464972
• Molecular Formula: C44H70N2O11
• Molecular Weight: 803.05 g/mol
• Exact Mass: 802.50
• IUPAC Name: (16E)-14-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-nitroso-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-16-ene-2,3,10-trione
• SMILES: C=CC/C1=C(\N=O)CC(O)C(C)C(C(C)=CC2CCC(O)C(OC)C2)OC(=O)C2CCCCN2C(=O)C(=O)C2OC(C(OC)CC(C)CC(C)C1)C(OC)CC2C
• InChI: InChI=1S/C44H70N2O11/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)42-38(55-9)22-28(5)41(56-42)39(49)43(50)46-17-12-11-14-33(46)44(51)57-40(29(6)35(48)24-32(31)45-52)27(4)21-30-15-16-34(47)36(23-30)53-7/h10,21,25-26,28-30,33-38,40-42,47-48H,1,11-20,22-24H2,2-9H3/b27-21?,32-31+
• InChIKey: RDRHYZCCFQWDGY-FNIIPLHNSA-N
• XLogP: 6.23
• TPSA: 170.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.05
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 (16E)-14-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-nitroso-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-16-ene-2,3,10-trione?

The IUPAC name of (16E)-14-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-nitroso-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-16-ene-2,3,10-trione (CID 123464972) is (16E)-14-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-nitroso-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-16-ene-2,3,10-trione.

What is the SMILES notation for (16E)-14-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-nitroso-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-16-ene-2,3,10-trione?

The canonical SMILES for (16E)-14-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-nitroso-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-16-ene-2,3,10-trione is C=CC/C1=C(\N=O)CC(O)C(C)C(C(C)=CC2CCC(O)C(OC)C2)OC(=O)C2CCCCN2C(=O)C(=O)C2OC(C(OC)CC(C)CC(C)C1)C(OC)CC2C.

What is the InChIKey of (16E)-14-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-nitroso-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-16-ene-2,3,10-trione?

The InChIKey is RDRHYZCCFQWDGY-FNIIPLHNSA-N. The full InChI is InChI=1S/C44H70N2O11/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)42-38(55-9)22-28(5)41(56-42)39(49)43(50)46-17-12-11-14-33(46)44(51)57-40(29(6)35(48)24-32(31)45-52)27(4)21-30-15-16-34(47)36(23-30)53-7/h10,21,25-26,28-30,33-38,40-42,47-48H,1,11-20,22-24H2,2-9H3/b27-21?,32-31+.

What are the key properties of (16E)-14-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-nitroso-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-16-ene-2,3,10-trione?

(16E)-14-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-nitroso-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-16-ene-2,3,10-trione has a molecular weight of 803.05 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (16E)-14-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-nitroso-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-16-ene-2,3,10-trione is sourced from PubChem (CID 123464972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).