CID 174135359

About CID 174135359

CID 174135359 (PubChem CID 174135359) has the molecular formula C88H142N10O36PS2- and a molecular weight of 2011.25 g/mol.

Molecular Properties

Compound Name	CID 174135359
PubChem CID	174135359
Molecular Formula	C88H142N10O36PS2-
Molecular Weight	2011.25 g/mol
Exact Mass	2009.88
IUPAC Name	—
SMILES	[H]/P=[S-](=S)/NC(=O)CCC(=O)OC(CC)C(=O)N(CCN(CCNC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O)C(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O)CCN(CCNC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O)C(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O
InChI	InChI=1S/C88H142N10O36PS2/c1-18-65(130-75(116)32-31-72(113)95-137(135)136)84(117)98(39-37-96(73(114)29-21-25-43-120-87-78(93-55(8)101)51(4)82(128-63(16)109)68(133-87)47-124-59(12)105)35-33-89-70(111)27-19-23-41-118-85-76(91-53(6)99)49(2)80(126-61(14)107)66(131-85)45-122-57(10)103)40-38-97(74(115)30-22-26-44-121-88-79(94-56(9)102)52(5)83(129-64(17)110)69(134-88)48-125-60(13)106)36-34-90-71(112)28-20-24-42-119-86-77(92-54(7)100)50(3)81(127-62(15)108)67(132-86)46-123-58(11)104/h49-52,65-69,76-83,85-88,135H,18-48H2,1-17H3,(H,89,111)(H,90,112)(H,91,99)(H,92,100)(H,93,101)(H,94,102)(H,95,113,136)/q-1/t49-,50-,51-,52-,65?,66?,67?,68?,69?,76?,77?,78?,79?,80-,81-,82-,83-,85-,86-,87-,88-/m1/s1
InChIKey	XOFMJFQGBOILPT-VSUGSJBBSA-N
XLogP	1.17
TPSA	575.17 Å²
H-Bond Donors	7
H-Bond Acceptors	38
Rotatable Bonds	59
Heavy Atoms	137
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2011.25
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 174135359?

The IUPAC name of CID 174135359 (CID 174135359) is not available.

What is the SMILES notation for CID 174135359?

The canonical SMILES for CID 174135359 is [H]/P=[S-](=S)/NC(=O)CCC(=O)OC(CC)C(=O)N(CCN(CCNC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O)C(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O)CCN(CCNC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O)C(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O.

What is the InChIKey of CID 174135359?

The InChIKey is XOFMJFQGBOILPT-VSUGSJBBSA-N. The full InChI is InChI=1S/C88H142N10O36PS2/c1-18-65(130-75(116)32-31-72(113)95-137(135)136)84(117)98(39-37-96(73(114)29-21-25-43-120-87-78(93-55(8)101)51(4)82(128-63(16)109)68(133-87)47-124-59(12)105)35-33-89-70(111)27-19-23-41-118-85-76(91-53(6)99)49(2)80(126-61(14)107)66(131-85)45-122-57(10)103)40-38-97(74(115)30-22-26-44-121-88-79(94-56(9)102)52(5)83(129-64(17)110)69(134-88)48-125-60(13)106)36-34-90-71(112)28-20-24-42-119-86-77(92-54(7)100)50(3)81(127-62(15)108)67(132-86)46-123-58(11)104/h49-52,65-69,76-83,85-88,135H,18-48H2,1-17H3,(H,89,111)(H,90,112)(H,91,99)(H,92,100)(H,93,101)(H,94,102)(H,95,113,136)/q-1/t49-,50-,51-,52-,65?,66?,67?,68?,69?,76?,77?,78?,79?,80-,81-,82-,83-,85-,86-,87-,88-/m1/s1.

What are the key properties of CID 174135359?

CID 174135359 has a molecular weight of 2011.25 g/mol, XLogP of 1.17, 59 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174135359 is sourced from PubChem (CID 174135359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).