(1S,14S,16R)-16-methoxy-16-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-10-propan-2-yl-2,7,12,15-tetraoxa-9-azabicyclo[12.3.1]octadecane-8,11-dione

C28H40N2O9S — CID 177491536

IUPAC(1S,14S,16R)-16-methoxy-16-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-10-propan-2-yl-2,7,12,15-tetraoxa-9-azabicyclo[12.3.1]octadecane-8,11-dione
SMILESCOc1ccc(CN2C(=O)SC[C@H]2[C@@]2(OC)C[C@@H]3C[C@@H](COC(=O)C(C(C)C)NC(=O)OCCCCO3)O2)cc1
InChIInChI=1S/C28H40N2O9S/c1-18(2)24-25(31)38-16-22-13-21(36-11-5-6-12-37-26(32)29-24)14-28(35-4,39-22)23-17-40-27(33)30(23)15-19-7-9-20(34-3)10-8-19/h7-10,18,21-24H,5-6,11-17H2,1-4H3,(H,29,32)/t21-,22-,23-,24?,28+/m0/s1
InChIKeyYHKPWPLVEAYUQK-HNTJBFKQSA-N
MW580.70 g/mol
LogP3.73
Rot. Bonds6

About (1S,14S,16R)-16-methoxy-16-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-10-propan-2-yl-2,7,12,15-tetraoxa-9-azabicyclo[12.3.1]octadecane-8,11-dione

(1S,14S,16R)-16-methoxy-16-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-10-propan-2-yl-2,7,12,15-tetraoxa-9-azabicyclo[12.3.1]octadecane-8,11-dione (PubChem CID 177491536) has the molecular formula C28H40N2O9S and a molecular weight of 580.70 g/mol. Its IUPAC name is (1S,14S,16R)-16-methoxy-16-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-10-propan-2-yl-2,7,12,15-tetraoxa-9-azabicyclo[12.3.1]octadecane-8,11-dione.

Molecular Properties

Compound Name(1S,14S,16R)-16-methoxy-16-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-10-propan-2-yl-2,7,12,15-tetraoxa-9-azabicyclo[12.3.1]octadecane-8,11-dione
PubChem CID177491536
Molecular FormulaC28H40N2O9S
Molecular Weight580.70 g/mol
Exact Mass580.25
IUPAC Name(1S,14S,16R)-16-methoxy-16-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-10-propan-2-yl-2,7,12,15-tetraoxa-9-azabicyclo[12.3.1]octadecane-8,11-dione
SMILESCOc1ccc(CN2C(=O)SC[C@H]2[C@@]2(OC)C[C@@H]3C[C@@H](COC(=O)C(C(C)C)NC(=O)OCCCCO3)O2)cc1
InChIInChI=1S/C28H40N2O9S/c1-18(2)24-25(31)38-16-22-13-21(36-11-5-6-12-37-26(32)29-24)14-28(35-4,39-22)23-17-40-27(33)30(23)15-19-7-9-20(34-3)10-8-19/h7-10,18,21-24H,5-6,11-17H2,1-4H3,(H,29,32)/t21-,22-,23-,24?,28+/m0/s1
InChIKeyYHKPWPLVEAYUQK-HNTJBFKQSA-N
XLogP3.73
TPSA121.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.70
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,14S,16R)-16-methoxy-16-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-10-propan-2-yl-2,7,12,15-tetraoxa-9-azabicyclo[12.3.1]octadecane-8,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,14S,16R)-16-methoxy-16-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-10-propan-2-yl-2,7,12,15-tetraoxa-9-azabicyclo[12.3.1]octadecane-8,11-dione?
The IUPAC name of (1S,14S,16R)-16-methoxy-16-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-10-propan-2-yl-2,7,12,15-tetraoxa-9-azabicyclo[12.3.1]octadecane-8,11-dione (CID 177491536) is (1S,14S,16R)-16-methoxy-16-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-10-propan-2-yl-2,7,12,15-tetraoxa-9-azabicyclo[12.3.1]octadecane-8,11-dione.
What is the SMILES notation for (1S,14S,16R)-16-methoxy-16-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-10-propan-2-yl-2,7,12,15-tetraoxa-9-azabicyclo[12.3.1]octadecane-8,11-dione?
The canonical SMILES for (1S,14S,16R)-16-methoxy-16-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-10-propan-2-yl-2,7,12,15-tetraoxa-9-azabicyclo[12.3.1]octadecane-8,11-dione is COc1ccc(CN2C(=O)SC[C@H]2[C@@]2(OC)C[C@@H]3C[C@@H](COC(=O)C(C(C)C)NC(=O)OCCCCO3)O2)cc1.
What is the InChIKey of (1S,14S,16R)-16-methoxy-16-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-10-propan-2-yl-2,7,12,15-tetraoxa-9-azabicyclo[12.3.1]octadecane-8,11-dione?
The InChIKey is YHKPWPLVEAYUQK-HNTJBFKQSA-N. The full InChI is InChI=1S/C28H40N2O9S/c1-18(2)24-25(31)38-16-22-13-21(36-11-5-6-12-37-26(32)29-24)14-28(35-4,39-22)23-17-40-27(33)30(23)15-19-7-9-20(34-3)10-8-19/h7-10,18,21-24H,5-6,11-17H2,1-4H3,(H,29,32)/t21-,22-,23-,24?,28+/m0/s1.
What are the key properties of (1S,14S,16R)-16-methoxy-16-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-10-propan-2-yl-2,7,12,15-tetraoxa-9-azabicyclo[12.3.1]octadecane-8,11-dione?
(1S,14S,16R)-16-methoxy-16-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-10-propan-2-yl-2,7,12,15-tetraoxa-9-azabicyclo[12.3.1]octadecane-8,11-dione has a molecular weight of 580.70 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S,16R)-16-methoxy-16-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-10-propan-2-yl-2,7,12,15-tetraoxa-9-azabicyclo[12.3.1]octadecane-8,11-dione is sourced from PubChem (CID 177491536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).