(3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-(disulfanylmethoxy)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

C30H57NO10S2 — CID 163712891

About (3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-(disulfanylmethoxy)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

(3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-(disulfanylmethoxy)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 163712891) has the molecular formula C30H57NO10S2 and a molecular weight of 655.92 g/mol. Its IUPAC name is (3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-(disulfanylmethoxy)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-(disulfanylmethoxy)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 163712891
• Molecular Formula: C30H57NO10S2
• Molecular Weight: 655.92 g/mol
• Exact Mass: 655.34
• IUPAC Name: (3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-(disulfanylmethoxy)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CCC1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OCSS)[C@H](O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C30H57NO10S2/c1-11-22-30(8,36)26(33)19(5)31(9)14-16(2)12-21(32)25(38-15-43-42)17(3)24(18(4)28(35)40-22)41-23-13-29(7,37-10)27(34)20(6)39-23/h16-27,32-34,36,42H,11-15H2,1-10H3/t16-,17+,18-,19-,20?,21-,22?,23?,24+,25-,26-,27?,29?,30-/m1/s1
• InChIKey: KKVFUEQXPYHKEO-UTHOCHKCSA-N
• XLogP: 2.62
• TPSA: 147.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.92
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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 (3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-(disulfanylmethoxy)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-(disulfanylmethoxy)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 163712891) is (3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-(disulfanylmethoxy)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-(disulfanylmethoxy)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-(disulfanylmethoxy)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is CCC1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OCSS)[C@H](O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-(disulfanylmethoxy)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is KKVFUEQXPYHKEO-UTHOCHKCSA-N. The full InChI is InChI=1S/C30H57NO10S2/c1-11-22-30(8,36)26(33)19(5)31(9)14-16(2)12-21(32)25(38-15-43-42)17(3)24(18(4)28(35)40-22)41-23-13-29(7,37-10)27(34)20(6)39-23/h16-27,32-34,36,42H,11-15H2,1-10H3/t16-,17+,18-,19-,20?,21-,22?,23?,24+,25-,26-,27?,29?,30-/m1/s1.

What are the key properties of (3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-(disulfanylmethoxy)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

(3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-(disulfanylmethoxy)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 655.92 g/mol, XLogP of 2.62, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-(disulfanylmethoxy)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 163712891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).