ethane;4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-5-one

C29H40N2O8 — CID 145420742

About ethane;4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-5-one

ethane;4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-5-one (PubChem CID 145420742) has the molecular formula C29H40N2O8 and a molecular weight of 544.65 g/mol. Its IUPAC name is ethane;4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-5-one.

Molecular Properties

• Compound Name: ethane;4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-5-one
• PubChem CID: 145420742
• Molecular Formula: C29H40N2O8
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.28
• IUPAC Name: ethane;4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-5-one
• SMILES: CC.COCOc1c(OC)c(C)cc2c1C1C3CC4(O)C(=O)C(C)=C5OCOC5=C4C(CO)N3CC(C2)N1C
• InChI: InChI=1S/C27H34N2O8.C2H6/c1-13-6-15-7-16-9-29-17(21(28(16)3)19(15)24(22(13)34-5)35-11-33-4)8-27(32)20(18(29)10-30)25-23(36-12-37-25)14(2)26(27)31;1-2/h6,16-18,21,30,32H,7-12H2,1-5H3;1-2H3
• InChIKey: ZSCXMEWHRUSEGF-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 110.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-5-one?

The IUPAC name of ethane;4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-5-one (CID 145420742) is ethane;4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-5-one.

What is the SMILES notation for ethane;4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-5-one?

The canonical SMILES for ethane;4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-5-one is CC.COCOc1c(OC)c(C)cc2c1C1C3CC4(O)C(=O)C(C)=C5OCOC5=C4C(CO)N3CC(C2)N1C.

What is the InChIKey of ethane;4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-5-one?

The InChIKey is ZSCXMEWHRUSEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O8.C2H6/c1-13-6-15-7-16-9-29-17(21(28(16)3)19(15)24(22(13)34-5)35-11-33-4)8-27(32)20(18(29)10-30)25-23(36-12-37-25)14(2)26(27)31;1-2/h6,16-18,21,30,32H,7-12H2,1-5H3;1-2H3.

What are the key properties of ethane;4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-5-one?

ethane;4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-5-one has a molecular weight of 544.65 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-5-one is sourced from PubChem (CID 145420742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).