CID 158291603

C42H72N9O14P3S3 — CID 158291603

IUPAC—
SMILESC.C.CNC(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S.CNC(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O.S=PP=S
InChIInChI=1S/C20H33N5O7.C20H31N4O7PS.2CH4.P2S2/c1-22-15(20(21)30)4-2-3-8-23-17(27)14-32-13-12-31-11-9-24-16(26)7-10-25-18(28)5-6-19(25)29;1-21-15(20(29)32-33)4-2-3-8-22-17(26)14-31-13-12-30-11-9-23-16(25)7-10-24-18(27)5-6-19(24)28;;;3-1-2-4/h5-6,15,22H,2-4,7-14H2,1H3,(H2,21,30)(H,23,27)(H,24,26);5-6,15,21H,2-4,7-14H2,1H3,(H,22,26)(H,23,25);2*1H4;
InChIKeyGLKQPJPDPFEGKV-UHFFFAOYSA-N
MW1116.21 g/mol
LogP0.06
Rot. Bonds38

About CID 158291603

CID 158291603 (PubChem CID 158291603) has the molecular formula C42H72N9O14P3S3 and a molecular weight of 1116.21 g/mol.

Molecular Properties

Compound NameCID 158291603
PubChem CID158291603
Molecular FormulaC42H72N9O14P3S3
Molecular Weight1116.21 g/mol
Exact Mass1115.36
IUPAC Name—
SMILESC.C.CNC(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S.CNC(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O.S=PP=S
InChIInChI=1S/C20H33N5O7.C20H31N4O7PS.2CH4.P2S2/c1-22-15(20(21)30)4-2-3-8-23-17(27)14-32-13-12-31-11-9-24-16(26)7-10-25-18(28)5-6-19(25)29;1-21-15(20(29)32-33)4-2-3-8-22-17(26)14-31-13-12-30-11-9-23-16(25)7-10-24-18(27)5-6-19(24)28;;;3-1-2-4/h5-6,15,22H,2-4,7-14H2,1H3,(H2,21,30)(H,23,27)(H,24,26);5-6,15,21H,2-4,7-14H2,1H3,(H,22,26)(H,23,25);2*1H4;
InChIKeyGLKQPJPDPFEGKV-UHFFFAOYSA-N
XLogP0.06
TPSA312.30 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds38
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.21
LogP ≤ 50.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158291603?
The IUPAC name of CID 158291603 (CID 158291603) is not available.
What is the SMILES notation for CID 158291603?
The canonical SMILES for CID 158291603 is C.C.CNC(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S.CNC(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O.S=PP=S.
What is the InChIKey of CID 158291603?
The InChIKey is GLKQPJPDPFEGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O7.C20H31N4O7PS.2CH4.P2S2/c1-22-15(20(21)30)4-2-3-8-23-17(27)14-32-13-12-31-11-9-24-16(26)7-10-25-18(28)5-6-19(25)29;1-21-15(20(29)32-33)4-2-3-8-22-17(26)14-31-13-12-30-11-9-23-16(25)7-10-24-18(27)5-6-19(24)28;;;3-1-2-4/h5-6,15,22H,2-4,7-14H2,1H3,(H2,21,30)(H,23,27)(H,24,26);5-6,15,21H,2-4,7-14H2,1H3,(H,22,26)(H,23,25);2*1H4;.
What are the key properties of CID 158291603?
CID 158291603 has a molecular weight of 1116.21 g/mol, XLogP of 0.06, 38 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158291603 is sourced from PubChem (CID 158291603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).