ethane;11-hydroxy-2-(hydroxymethyl)-17-methoxy-16-(methoxymethoxy)-9,18-dimethyl-14-(methylamino)-21-sulfanyl-5,7-dioxa-1-azapentacyclo[11.10.0.03,11.04,8.015,20]tricosa-3,8,15(20),16,18-pentaen-10-one

C29H42N2O8S — CID 145420756

About ethane;11-hydroxy-2-(hydroxymethyl)-17-methoxy-16-(methoxymethoxy)-9,18-dimethyl-14-(methylamino)-21-sulfanyl-5,7-dioxa-1-azapentacyclo[11.10.0.03,11.04,8.015,20]tricosa-3,8,15(20),16,18-pentaen-10-one

ethane;11-hydroxy-2-(hydroxymethyl)-17-methoxy-16-(methoxymethoxy)-9,18-dimethyl-14-(methylamino)-21-sulfanyl-5,7-dioxa-1-azapentacyclo[11.10.0.03,11.04,8.015,20]tricosa-3,8,15(20),16,18-pentaen-10-one (PubChem CID 145420756) has the molecular formula C29H42N2O8S and a molecular weight of 578.73 g/mol. Its IUPAC name is ethane;11-hydroxy-2-(hydroxymethyl)-17-methoxy-16-(methoxymethoxy)-9,18-dimethyl-14-(methylamino)-21-sulfanyl-5,7-dioxa-1-azapentacyclo[11.10.0.03,11.04,8.015,20]tricosa-3,8,15(20),16,18-pentaen-10-one.

Molecular Properties

• Compound Name: ethane;11-hydroxy-2-(hydroxymethyl)-17-methoxy-16-(methoxymethoxy)-9,18-dimethyl-14-(methylamino)-21-sulfanyl-5,7-dioxa-1-azapentacyclo[11.10.0.03,11.04,8.015,20]tricosa-3,8,15(20),16,18-pentaen-10-one
• PubChem CID: 145420756
• Molecular Formula: C29H42N2O8S
• Molecular Weight: 578.73 g/mol
• Exact Mass: 578.27
• IUPAC Name: ethane;11-hydroxy-2-(hydroxymethyl)-17-methoxy-16-(methoxymethoxy)-9,18-dimethyl-14-(methylamino)-21-sulfanyl-5,7-dioxa-1-azapentacyclo[11.10.0.03,11.04,8.015,20]tricosa-3,8,15(20),16,18-pentaen-10-one
• SMILES: CC.CNC1c2c(cc(C)c(OC)c2OCOC)C(S)CCN2C(CO)C3=C4OCOC4=C(C)C(=O)C3(O)CC12
• InChI: InChI=1S/C27H36N2O8S.C2H6/c1-13-8-15-18(38)6-7-29-16(21(28-3)19(15)24(22(13)34-5)35-11-33-4)9-27(32)20(17(29)10-30)25-23(36-12-37-25)14(2)26(27)31;1-2/h8,16-18,21,28,30,32,38H,6-7,9-12H2,1-5H3;1-2H3
• InChIKey: XKEGTNMUIUADOC-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 118.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.73
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;11-hydroxy-2-(hydroxymethyl)-17-methoxy-16-(methoxymethoxy)-9,18-dimethyl-14-(methylamino)-21-sulfanyl-5,7-dioxa-1-azapentacyclo[11.10.0.03,11.04,8.015,20]tricosa-3,8,15(20),16,18-pentaen-10-one?

The IUPAC name of ethane;11-hydroxy-2-(hydroxymethyl)-17-methoxy-16-(methoxymethoxy)-9,18-dimethyl-14-(methylamino)-21-sulfanyl-5,7-dioxa-1-azapentacyclo[11.10.0.03,11.04,8.015,20]tricosa-3,8,15(20),16,18-pentaen-10-one (CID 145420756) is ethane;11-hydroxy-2-(hydroxymethyl)-17-methoxy-16-(methoxymethoxy)-9,18-dimethyl-14-(methylamino)-21-sulfanyl-5,7-dioxa-1-azapentacyclo[11.10.0.03,11.04,8.015,20]tricosa-3,8,15(20),16,18-pentaen-10-one.

What is the SMILES notation for ethane;11-hydroxy-2-(hydroxymethyl)-17-methoxy-16-(methoxymethoxy)-9,18-dimethyl-14-(methylamino)-21-sulfanyl-5,7-dioxa-1-azapentacyclo[11.10.0.03,11.04,8.015,20]tricosa-3,8,15(20),16,18-pentaen-10-one?

The canonical SMILES for ethane;11-hydroxy-2-(hydroxymethyl)-17-methoxy-16-(methoxymethoxy)-9,18-dimethyl-14-(methylamino)-21-sulfanyl-5,7-dioxa-1-azapentacyclo[11.10.0.03,11.04,8.015,20]tricosa-3,8,15(20),16,18-pentaen-10-one is CC.CNC1c2c(cc(C)c(OC)c2OCOC)C(S)CCN2C(CO)C3=C4OCOC4=C(C)C(=O)C3(O)CC12.

What is the InChIKey of ethane;11-hydroxy-2-(hydroxymethyl)-17-methoxy-16-(methoxymethoxy)-9,18-dimethyl-14-(methylamino)-21-sulfanyl-5,7-dioxa-1-azapentacyclo[11.10.0.03,11.04,8.015,20]tricosa-3,8,15(20),16,18-pentaen-10-one?

The InChIKey is XKEGTNMUIUADOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O8S.C2H6/c1-13-8-15-18(38)6-7-29-16(21(28-3)19(15)24(22(13)34-5)35-11-33-4)9-27(32)20(17(29)10-30)25-23(36-12-37-25)14(2)26(27)31;1-2/h8,16-18,21,28,30,32,38H,6-7,9-12H2,1-5H3;1-2H3.

What are the key properties of ethane;11-hydroxy-2-(hydroxymethyl)-17-methoxy-16-(methoxymethoxy)-9,18-dimethyl-14-(methylamino)-21-sulfanyl-5,7-dioxa-1-azapentacyclo[11.10.0.03,11.04,8.015,20]tricosa-3,8,15(20),16,18-pentaen-10-one?

ethane;11-hydroxy-2-(hydroxymethyl)-17-methoxy-16-(methoxymethoxy)-9,18-dimethyl-14-(methylamino)-21-sulfanyl-5,7-dioxa-1-azapentacyclo[11.10.0.03,11.04,8.015,20]tricosa-3,8,15(20),16,18-pentaen-10-one has a molecular weight of 578.73 g/mol, XLogP of 2.93, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;11-hydroxy-2-(hydroxymethyl)-17-methoxy-16-(methoxymethoxy)-9,18-dimethyl-14-(methylamino)-21-sulfanyl-5,7-dioxa-1-azapentacyclo[11.10.0.03,11.04,8.015,20]tricosa-3,8,15(20),16,18-pentaen-10-one is sourced from PubChem (CID 145420756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).