CID 24991795

C30H45NO9S2 — CID 24991795

IUPAC—
SMILESCS(=O)(=O)O.O=S1(=O)CCN(CCCOc2ccc(C3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1
InChIInChI=1S/C29H41NO6S.CH4O3S/c31-37(32)14-11-30(12-15-37)10-1-13-33-27-4-2-23(3-5-27)24-6-8-28(9-7-24)34-29(36-35-28)25-17-21-16-22(19-25)20-26(29)18-21;1-5(2,3)4/h2-5,21-22,24-26H,1,6-20H2;1H3,(H,2,3,4)
InChIKeyXKGCNFRIPHWTCX-UHFFFAOYSA-N
MW627.82 g/mol
LogP4.17
Rot. Bonds6

About CID 24991795

CID 24991795 (PubChem CID 24991795) has the molecular formula C30H45NO9S2 and a molecular weight of 627.82 g/mol.

Molecular Properties

Compound NameCID 24991795
PubChem CID24991795
Molecular FormulaC30H45NO9S2
Molecular Weight627.82 g/mol
Exact Mass627.25
IUPAC Name—
SMILESCS(=O)(=O)O.O=S1(=O)CCN(CCCOc2ccc(C3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1
InChIInChI=1S/C29H41NO6S.CH4O3S/c31-37(32)14-11-30(12-15-37)10-1-13-33-27-4-2-23(3-5-27)24-6-8-28(9-7-24)34-29(36-35-28)25-17-21-16-22(19-25)20-26(29)18-21;1-5(2,3)4/h2-5,21-22,24-26H,1,6-20H2;1H3,(H,2,3,4)
InChIKeyXKGCNFRIPHWTCX-UHFFFAOYSA-N
XLogP4.17
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.82
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 24991795?
The IUPAC name of CID 24991795 (CID 24991795) is not available.
What is the SMILES notation for CID 24991795?
The canonical SMILES for CID 24991795 is CS(=O)(=O)O.O=S1(=O)CCN(CCCOc2ccc(C3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1.
What is the InChIKey of CID 24991795?
The InChIKey is XKGCNFRIPHWTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO6S.CH4O3S/c31-37(32)14-11-30(12-15-37)10-1-13-33-27-4-2-23(3-5-27)24-6-8-28(9-7-24)34-29(36-35-28)25-17-21-16-22(19-25)20-26(29)18-21;1-5(2,3)4/h2-5,21-22,24-26H,1,6-20H2;1H3,(H,2,3,4).
What are the key properties of CID 24991795?
CID 24991795 has a molecular weight of 627.82 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 24991795 is sourced from PubChem (CID 24991795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).