CID 172537329

C49H57O3S12 — CID 172537329

IUPAC—
SMILESCC(C)C(=O)c1c2c(c([C](c3c4c(c(C(=O)C(C)C)c5c3SC(C)(C)S5)SC(C)(C)S4)c3c4c(c(C(=O)C(C)C)c5c3SC(C)(C)S5)SC(C)(C)S4)c3c1SC(C)(C)S3)SC(C)(C)S2
InChIInChI=1S/C49H57O3S12/c1-19(2)29(50)26-38-32(53-44(7,8)59-38)23(33-39(26)60-45(9,10)54-33)22(24-34-40(61-46(11,12)55-34)27(30(51)20(3)4)41-35(24)56-47(13,14)62-41)25-36-42(63-48(15,16)57-36)28(31(52)21(5)6)43-37(25)58-49(17,18)64-43/h19-21H,1-18H3
InChIKeyWKJDYSYROHLIFN-UHFFFAOYSA-N
MW1078.80 g/mol
LogP18.83
Rot. Bonds9

About CID 172537329

CID 172537329 (PubChem CID 172537329) has the molecular formula C49H57O3S12 and a molecular weight of 1078.80 g/mol.

Molecular Properties

Compound NameCID 172537329
PubChem CID172537329
Molecular FormulaC49H57O3S12
Molecular Weight1078.80 g/mol
Exact Mass1077.10
IUPAC Name—
SMILESCC(C)C(=O)c1c2c(c([C](c3c4c(c(C(=O)C(C)C)c5c3SC(C)(C)S5)SC(C)(C)S4)c3c4c(c(C(=O)C(C)C)c5c3SC(C)(C)S5)SC(C)(C)S4)c3c1SC(C)(C)S3)SC(C)(C)S2
InChIInChI=1S/C49H57O3S12/c1-19(2)29(50)26-38-32(53-44(7,8)59-38)23(33-39(26)60-45(9,10)54-33)22(24-34-40(61-46(11,12)55-34)27(30(51)20(3)4)41-35(24)56-47(13,14)62-41)25-36-42(63-48(15,16)57-36)28(31(52)21(5)6)43-37(25)58-49(17,18)64-43/h19-21H,1-18H3
InChIKeyWKJDYSYROHLIFN-UHFFFAOYSA-N
XLogP18.83
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.80
LogP ≤ 518.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172537329?
The IUPAC name of CID 172537329 (CID 172537329) is not available.
What is the SMILES notation for CID 172537329?
The canonical SMILES for CID 172537329 is CC(C)C(=O)c1c2c(c([C](c3c4c(c(C(=O)C(C)C)c5c3SC(C)(C)S5)SC(C)(C)S4)c3c4c(c(C(=O)C(C)C)c5c3SC(C)(C)S5)SC(C)(C)S4)c3c1SC(C)(C)S3)SC(C)(C)S2.
What is the InChIKey of CID 172537329?
The InChIKey is WKJDYSYROHLIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57O3S12/c1-19(2)29(50)26-38-32(53-44(7,8)59-38)23(33-39(26)60-45(9,10)54-33)22(24-34-40(61-46(11,12)55-34)27(30(51)20(3)4)41-35(24)56-47(13,14)62-41)25-36-42(63-48(15,16)57-36)28(31(52)21(5)6)43-37(25)58-49(17,18)64-43/h19-21H,1-18H3.
What are the key properties of CID 172537329?
CID 172537329 has a molecular weight of 1078.80 g/mol, XLogP of 18.83, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172537329 is sourced from PubChem (CID 172537329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).