CID 99670624

C34H46O10S2 — CID 99670624

IUPAC—
SMILESCOc1ccc(S(=O)(=O)OC[C@]2(C)[C@@H](OS(=O)(=O)c3ccc(OC)cc3)CC[C@@]3(C)[C@H]2CC[C@@H](C)[C@@]32CC[C@]3(CCOC3)O2)cc1
InChIInChI=1S/C34H46O10S2/c1-24-6-15-29-31(2,22-42-45(35,36)27-11-7-25(39-4)8-12-27)30(43-46(37,38)28-13-9-26(40-5)10-14-28)16-17-32(29,3)34(24)19-18-33(44-34)20-21-41-23-33/h7-14,24,29-30H,6,15-23H2,1-5H3/t24-,29+,30+,31+,32+,33-,34+/m1/s1
InChIKeyKLLASXMLVKAYIW-IGTSMTJHSA-N
MW678.87 g/mol
LogP5.74
Rot. Bonds9

About CID 99670624

CID 99670624 (PubChem CID 99670624) has the molecular formula C34H46O10S2 and a molecular weight of 678.87 g/mol.

Molecular Properties

Compound NameCID 99670624
PubChem CID99670624
Molecular FormulaC34H46O10S2
Molecular Weight678.87 g/mol
Exact Mass678.25
IUPAC Name—
SMILESCOc1ccc(S(=O)(=O)OC[C@]2(C)[C@@H](OS(=O)(=O)c3ccc(OC)cc3)CC[C@@]3(C)[C@H]2CC[C@@H](C)[C@@]32CC[C@]3(CCOC3)O2)cc1
InChIInChI=1S/C34H46O10S2/c1-24-6-15-29-31(2,22-42-45(35,36)27-11-7-25(39-4)8-12-27)30(43-46(37,38)28-13-9-26(40-5)10-14-28)16-17-32(29,3)34(24)19-18-33(44-34)20-21-41-23-33/h7-14,24,29-30H,6,15-23H2,1-5H3/t24-,29+,30+,31+,32+,33-,34+/m1/s1
InChIKeyKLLASXMLVKAYIW-IGTSMTJHSA-N
XLogP5.74
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.87
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 99670624?
The IUPAC name of CID 99670624 (CID 99670624) is not available.
What is the SMILES notation for CID 99670624?
The canonical SMILES for CID 99670624 is COc1ccc(S(=O)(=O)OC[C@]2(C)[C@@H](OS(=O)(=O)c3ccc(OC)cc3)CC[C@@]3(C)[C@H]2CC[C@@H](C)[C@@]32CC[C@]3(CCOC3)O2)cc1.
What is the InChIKey of CID 99670624?
The InChIKey is KLLASXMLVKAYIW-IGTSMTJHSA-N. The full InChI is InChI=1S/C34H46O10S2/c1-24-6-15-29-31(2,22-42-45(35,36)27-11-7-25(39-4)8-12-27)30(43-46(37,38)28-13-9-26(40-5)10-14-28)16-17-32(29,3)34(24)19-18-33(44-34)20-21-41-23-33/h7-14,24,29-30H,6,15-23H2,1-5H3/t24-,29+,30+,31+,32+,33-,34+/m1/s1.
What are the key properties of CID 99670624?
CID 99670624 has a molecular weight of 678.87 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 99670624 is sourced from PubChem (CID 99670624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).