2-(2-acetamidopropanoylamino)-N-[(3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-26-yl]-3-methylbutanamide

C41H52N6O11S — CID 173472009

About 2-(2-acetamidopropanoylamino)-N-[(3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-26-yl]-3-methylbutanamide

2-(2-acetamidopropanoylamino)-N-[(3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-26-yl]-3-methylbutanamide (PubChem CID 173472009) has the molecular formula C41H52N6O11S and a molecular weight of 836.96 g/mol. Its IUPAC name is 2-(2-acetamidopropanoylamino)-N-[(3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-26-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-(2-acetamidopropanoylamino)-N-[(3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-26-yl]-3-methylbutanamide
• PubChem CID: 173472009
• Molecular Formula: C41H52N6O11S
• Molecular Weight: 836.96 g/mol
• Exact Mass: 836.34
• IUPAC Name: 2-(2-acetamidopropanoylamino)-N-[(3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-26-yl]-3-methylbutanamide
• SMILES: COCOc1c(OC)c(C)cc2c1[C@H]1C3C4SC[C@H](NC(=O)C(NC(=O)C(C)NC(C)=O)C(C)C)C(=O)OC[C@@H](c5c6c(c(C)c(O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C
• InChI: InChI=1S/C41H52N6O11S/c1-17(2)30(45-39(50)20(5)43-21(6)48)40(51)44-23-14-59-38-29-28(37-35(57-16-58-37)19(4)33(29)49)26(13-55-41(23)52)47-25(12-42)24-11-22-10-18(3)34(54-9)36(56-15-53-8)27(22)31(32(38)47)46(24)7/h10,17,20,23-26,30-32,38,49H,11,13-16H2,1-9H3,(H,43,48)(H,44,51)(H,45,50)/t20?,23-,24-,25-,26-,30?,31-,32?,38?/m0/s1
• InChIKey: SYBVOFDJBQKNRJ-LNVQKBMZSA-N
• XLogP: 2.44
• TPSA: 210.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.96
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 2-(2-acetamidopropanoylamino)-N-[(3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-26-yl]-3-methylbutanamide?

The IUPAC name of 2-(2-acetamidopropanoylamino)-N-[(3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-26-yl]-3-methylbutanamide (CID 173472009) is 2-(2-acetamidopropanoylamino)-N-[(3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-26-yl]-3-methylbutanamide.

What is the SMILES notation for 2-(2-acetamidopropanoylamino)-N-[(3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-26-yl]-3-methylbutanamide?

The canonical SMILES for 2-(2-acetamidopropanoylamino)-N-[(3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-26-yl]-3-methylbutanamide is COCOc1c(OC)c(C)cc2c1[C@H]1C3C4SC[C@H](NC(=O)C(NC(=O)C(C)NC(C)=O)C(C)C)C(=O)OC[C@@H](c5c6c(c(C)c(O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C.

What is the InChIKey of 2-(2-acetamidopropanoylamino)-N-[(3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-26-yl]-3-methylbutanamide?

The InChIKey is SYBVOFDJBQKNRJ-LNVQKBMZSA-N. The full InChI is InChI=1S/C41H52N6O11S/c1-17(2)30(45-39(50)20(5)43-21(6)48)40(51)44-23-14-59-38-29-28(37-35(57-16-58-37)19(4)33(29)49)26(13-55-41(23)52)47-25(12-42)24-11-22-10-18(3)34(54-9)36(56-15-53-8)27(22)31(32(38)47)46(24)7/h10,17,20,23-26,30-32,38,49H,11,13-16H2,1-9H3,(H,43,48)(H,44,51)(H,45,50)/t20?,23-,24-,25-,26-,30?,31-,32?,38?/m0/s1.

What are the key properties of 2-(2-acetamidopropanoylamino)-N-[(3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-26-yl]-3-methylbutanamide?

2-(2-acetamidopropanoylamino)-N-[(3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-26-yl]-3-methylbutanamide has a molecular weight of 836.96 g/mol, XLogP of 2.44, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-acetamidopropanoylamino)-N-[(3S,11S,12R,14R,26R)-12-cyano-22-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-26-yl]-3-methylbutanamide is sourced from PubChem (CID 173472009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).