[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate

C30H33N3O9S — CID 11181034

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate (PubChem CID 11181034) has the molecular formula C30H33N3O9S and a molecular weight of 611.67 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate
• PubChem CID: 11181034
• Molecular Formula: C30H33N3O9S
• Molecular Weight: 611.67 g/mol
• Exact Mass: 611.19
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Sc2nc3c(c(-c4cccnc4)c2C#N)CCCCC3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C30H33N3O9S/c1-16(34)38-15-24-26(39-17(2)35)27(40-18(3)36)28(41-19(4)37)30(42-24)43-29-22(13-31)25(20-9-8-12-32-14-20)21-10-6-5-7-11-23(21)33-29/h8-9,12,14,24,26-28,30H,5-7,10-11,15H2,1-4H3/t24-,26+,27+,28-,30+/m1/s1
• InChIKey: NOMRWLAPRLOSKT-WRHGPDBOSA-N
• XLogP: 3.46
• TPSA: 164.00 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.67
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate (CID 11181034) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2nc3c(c(-c4cccnc4)c2C#N)CCCCC3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate?

The InChIKey is NOMRWLAPRLOSKT-WRHGPDBOSA-N. The full InChI is InChI=1S/C30H33N3O9S/c1-16(34)38-15-24-26(39-17(2)35)27(40-18(3)36)28(41-19(4)37)30(42-24)43-29-22(13-31)25(20-9-8-12-32-14-20)21-10-6-5-7-11-23(21)33-29/h8-9,12,14,24,26-28,30H,5-7,10-11,15H2,1-4H3/t24-,26+,27+,28-,30+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 611.67 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11181034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).