(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(4-oxo-6-phosphanyloxy-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)non-6-enamide

C21H31N2O7PS — CID 90948248

IUPAC(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(4-oxo-6-phosphanyloxy-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)non-6-enamide
SMILESCO[C@@H](C(=O)NC1CSc2cccc(OP)c2NC1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C
InChIInChI=1S/C21H31N2O7PS/c1-21(2,3)9-8-12(24)16(25)17(26)18(29-4)20(28)22-11-10-32-14-7-5-6-13(30-31)15(14)23-19(11)27/h5-9,11-12,16-18,24-26H,10,31H2,1-4H3,(H,22,28)(H,23,27)/t11?,12-,16+,17-,18-/m1/s1
InChIKeyBWRKFUYMLRXGCD-UDBYOQPDSA-N
MW486.53 g/mol
LogP1.08
Rot. Bonds8

About (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(4-oxo-6-phosphanyloxy-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)non-6-enamide

(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(4-oxo-6-phosphanyloxy-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)non-6-enamide (PubChem CID 90948248) has the molecular formula C21H31N2O7PS and a molecular weight of 486.53 g/mol. Its IUPAC name is (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(4-oxo-6-phosphanyloxy-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)non-6-enamide.

Molecular Properties

Compound Name(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(4-oxo-6-phosphanyloxy-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)non-6-enamide
PubChem CID90948248
Molecular FormulaC21H31N2O7PS
Molecular Weight486.53 g/mol
Exact Mass486.16
IUPAC Name(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(4-oxo-6-phosphanyloxy-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)non-6-enamide
SMILESCO[C@@H](C(=O)NC1CSc2cccc(OP)c2NC1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C
InChIInChI=1S/C21H31N2O7PS/c1-21(2,3)9-8-12(24)16(25)17(26)18(29-4)20(28)22-11-10-32-14-7-5-6-13(30-31)15(14)23-19(11)27/h5-9,11-12,16-18,24-26H,10,31H2,1-4H3,(H,22,28)(H,23,27)/t11?,12-,16+,17-,18-/m1/s1
InChIKeyBWRKFUYMLRXGCD-UDBYOQPDSA-N
XLogP1.08
TPSA137.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(4-oxo-6-phosphanyloxy-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)non-6-enamide?
The IUPAC name of (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(4-oxo-6-phosphanyloxy-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)non-6-enamide (CID 90948248) is (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(4-oxo-6-phosphanyloxy-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)non-6-enamide.
What is the SMILES notation for (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(4-oxo-6-phosphanyloxy-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)non-6-enamide?
The canonical SMILES for (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(4-oxo-6-phosphanyloxy-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)non-6-enamide is CO[C@@H](C(=O)NC1CSc2cccc(OP)c2NC1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C.
What is the InChIKey of (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(4-oxo-6-phosphanyloxy-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)non-6-enamide?
The InChIKey is BWRKFUYMLRXGCD-UDBYOQPDSA-N. The full InChI is InChI=1S/C21H31N2O7PS/c1-21(2,3)9-8-12(24)16(25)17(26)18(29-4)20(28)22-11-10-32-14-7-5-6-13(30-31)15(14)23-19(11)27/h5-9,11-12,16-18,24-26H,10,31H2,1-4H3,(H,22,28)(H,23,27)/t11?,12-,16+,17-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(4-oxo-6-phosphanyloxy-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)non-6-enamide?
(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(4-oxo-6-phosphanyloxy-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)non-6-enamide has a molecular weight of 486.53 g/mol, XLogP of 1.08, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(4-oxo-6-phosphanyloxy-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)non-6-enamide is sourced from PubChem (CID 90948248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).