CID 159853880

C97H151B3N7O13S4 — CID 159853880

IUPAC—

SMILESC.C.C#C.C#CC.CC(C)(C)OC(=O)N1CCC2(CC[C@H](N)c3ccccc32)CC1.CC(C)(C)OC(=O)N1CCC2(CC[C@H](N3CCCC3=O)c3ccccc32)CC1.COC(=O)CCC=O.COC(=O)CCCN[C@H]1CCC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21.O=C1CCCN1[C@H]1CCC2(CCCCC2)c2ccccc21.S.S.S.S.[B][B][B]

InChIInChI=1S/C24H36N2O4.C23H32N2O3.C19H28N2O2.C19H25NO.C5H8O3.C3H4.C2H2.2CH4.B3.4H2S/c1-23(2,3)30-22(28)26-16-13-24(14-17-26)12-11-20(18-8-5-6-9-19(18)24)25-15-7-10-21(27)29-4;1-22(2,3)28-21(27)24-15-12-23(13-16-24)11-10-19(25-14-6-9-20(25)26)17-7-4-5-8-18(17)23;1-18(2,3)23-17(22)21-12-10-19(11-13-21)9-8-16(20)14-6-4-5-7-15(14)19;21-18-9-6-14-20(18)17-10-13-19(11-4-1-5-12-19)16-8-3-2-7-15(16)17;1-8-5(7)3-2-4-6;1-3-2;1-2;;;1-3-2;;;;/h5-6,8-9,20,25H,7,10-17H2,1-4H3;4-5,7-8,19H,6,9-16H2,1-3H3;4-7,16H,8-13,20H2,1-3H3;2-3,7-8,17H,1,4-6,9-14H2;4H,2-3H2,1H3;1H,2H3;1-2H;2*1H4;;4*1H2/t20-;19-;16-;17-;;;;;;;;;;/m0000........../s1

InChIKeyKVLFWMFUGOTLML-ZKSYWCFLSA-N

MW1784.01 g/mol

LogP18.45

Rot. Bonds10

About CID 159853880

CID 159853880 (PubChem CID 159853880) has the molecular formula C97H151B3N7O13S4 and a molecular weight of 1784.01 g/mol.

Molecular Properties

Compound Name	CID 159853880
PubChem CID	159853880
Molecular Formula	C97H151B3N7O13S4
Molecular Weight	1784.01 g/mol
Exact Mass	1783.05
IUPAC Name	—
SMILES	C.C.C#C.C#CC.CC(C)(C)OC(=O)N1CCC2(CC[C@H](N)c3ccccc32)CC1.CC(C)(C)OC(=O)N1CCC2(CC[C@H](N3CCCC3=O)c3ccccc32)CC1.COC(=O)CCC=O.COC(=O)CCCN[C@H]1CCC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21.O=C1CCCN1[C@H]1CCC2(CCCCC2)c2ccccc21.S.S.S.S.[B][B][B]
InChI	InChI=1S/C24H36N2O4.C23H32N2O3.C19H28N2O2.C19H25NO.C5H8O3.C3H4.C2H2.2CH4.B3.4H2S/c1-23(2,3)30-22(28)26-16-13-24(14-17-26)12-11-20(18-8-5-6-9-19(18)24)25-15-7-10-21(27)29-4;1-22(2,3)28-21(27)24-15-12-23(13-16-24)11-10-19(25-14-6-9-20(25)26)17-7-4-5-8-18(17)23;1-18(2,3)23-17(22)21-12-10-19(11-13-21)9-8-16(20)14-6-4-5-7-15(14)19;21-18-9-6-14-20(18)17-10-13-19(11-4-1-5-12-19)16-8-3-2-7-15(16)17;1-8-5(7)3-2-4-6;1-3-2;1-2;;;1-3-2;;;;/h5-6,8-9,20,25H,7,10-17H2,1-4H3;4-5,7-8,19H,6,9-16H2,1-3H3;4-7,16H,8-13,20H2,1-3H3;2-3,7-8,17H,1,4-6,9-14H2;4H,2-3H2,1H3;1H,2H3;1-2H;21H4;;41H2/t20-;19-;16-;17-;;;;;;;;;;/m0000........../s1
InChIKey	KVLFWMFUGOTLML-ZKSYWCFLSA-N
XLogP	18.45
TPSA	236.96 Å²
H-Bond Donors	2
H-Bond Acceptors	15
Rotatable Bonds	10
Heavy Atoms	124
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1784.01
LogP ≤ 5	18.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159853880?

The IUPAC name of CID 159853880 (CID 159853880) is not available.

What is the SMILES notation for CID 159853880?

The canonical SMILES for CID 159853880 is C.C.C#C.C#CC.CC(C)(C)OC(=O)N1CCC2(CC[C@H](N)c3ccccc32)CC1.CC(C)(C)OC(=O)N1CCC2(CC[C@H](N3CCCC3=O)c3ccccc32)CC1.COC(=O)CCC=O.COC(=O)CCCN[C@H]1CCC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21.O=C1CCCN1[C@H]1CCC2(CCCCC2)c2ccccc21.S.S.S.S.[B][B][B].

What is the InChIKey of CID 159853880?

The InChIKey is KVLFWMFUGOTLML-ZKSYWCFLSA-N. The full InChI is InChI=1S/C24H36N2O4.C23H32N2O3.C19H28N2O2.C19H25NO.C5H8O3.C3H4.C2H2.2CH4.B3.4H2S/c1-23(2,3)30-22(28)26-16-13-24(14-17-26)12-11-20(18-8-5-6-9-19(18)24)25-15-7-10-21(27)29-4;1-22(2,3)28-21(27)24-15-12-23(13-16-24)11-10-19(25-14-6-9-20(25)26)17-7-4-5-8-18(17)23;1-18(2,3)23-17(22)21-12-10-19(11-13-21)9-8-16(20)14-6-4-5-7-15(14)19;21-18-9-6-14-20(18)17-10-13-19(11-4-1-5-12-19)16-8-3-2-7-15(16)17;1-8-5(7)3-2-4-6;1-3-2;1-2;;;1-3-2;;;;/h5-6,8-9,20,25H,7,10-17H2,1-4H3;4-5,7-8,19H,6,9-16H2,1-3H3;4-7,16H,8-13,20H2,1-3H3;2-3,7-8,17H,1,4-6,9-14H2;4H,2-3H2,1H3;1H,2H3;1-2H;2*1H4;;4*1H2/t20-;19-;16-;17-;;;;;;;;;;/m0000........../s1.

What are the key properties of CID 159853880?

CID 159853880 has a molecular weight of 1784.01 g/mol, XLogP of 18.45, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159853880 is sourced from PubChem (CID 159853880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).