CID 147802787

C63H113N11O13W — CID 147802787

IUPAC—

SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[CH-]C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.[CH3-].[W+2]

InChIInChI=1S/C62H110N11O13.CH3.W/c1-25-27-28-39(13)51(75)50-55(79)65-42(26-2)57(81)67(18)33-47(74)68(19)46(32-62(16,17)86)54(78)66-48(37(9)10)60(84)69(20)43(29-34(3)4)53(77)63-40(14)52(76)64-41(15)56(80)70(21)44(30-35(5)6)58(82)71(22)45(31-36(7)8)59(83)72(23)49(38(11)12)61(85)73(50)24;;/h25,27,33-46,48-51,75,86H,26,28-32H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78);1H3;/q2*-1;+2/b27-25+;;/t39-,40+,41-,42+,43+,44+,45+,46+,48+,49+,50+,51-;;/m1../s1

InChIKeyHLVLRVWFJDYTPD-ZNEDXLSZSA-N

MW1416.50 g/mol

LogP2.99

Rot. Bonds15

About CID 147802787

CID 147802787 (PubChem CID 147802787) has the molecular formula C63H113N11O13W and a molecular weight of 1416.50 g/mol.

Molecular Properties

Compound Name	CID 147802787
PubChem CID	147802787
Molecular Formula	C63H113N11O13W
Molecular Weight	1416.50 g/mol
Exact Mass	1415.80
IUPAC Name	—
SMILES	C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[CH-]C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.[CH3-].[W+2]
InChI	InChI=1S/C62H110N11O13.CH3.W/c1-25-27-28-39(13)51(75)50-55(79)65-42(26-2)57(81)67(18)33-47(74)68(19)46(32-62(16,17)86)54(78)66-48(37(9)10)60(84)69(20)43(29-34(3)4)53(77)63-40(14)52(76)64-41(15)56(80)70(21)44(30-35(5)6)58(82)71(22)45(31-36(7)8)59(83)72(23)49(38(11)12)61(85)73(50)24;;/h25,27,33-46,48-51,75,86H,26,28-32H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78);1H3;/q2*-1;+2/b27-25+;;/t39-,40+,41-,42+,43+,44+,45+,46+,48+,49+,50+,51-;;/m1../s1
InChIKey	HLVLRVWFJDYTPD-ZNEDXLSZSA-N
XLogP	2.99
TPSA	299.03 Å²
H-Bond Donors	6
H-Bond Acceptors	13
Rotatable Bonds	15
Heavy Atoms	88
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1416.50
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 147802787?

The IUPAC name of CID 147802787 (CID 147802787) is not available.

What is the SMILES notation for CID 147802787?

The canonical SMILES for CID 147802787 is C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[CH-]C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.[CH3-].[W+2].

What is the InChIKey of CID 147802787?

The InChIKey is HLVLRVWFJDYTPD-ZNEDXLSZSA-N. The full InChI is InChI=1S/C62H110N11O13.CH3.W/c1-25-27-28-39(13)51(75)50-55(79)65-42(26-2)57(81)67(18)33-47(74)68(19)46(32-62(16,17)86)54(78)66-48(37(9)10)60(84)69(20)43(29-34(3)4)53(77)63-40(14)52(76)64-41(15)56(80)70(21)44(30-35(5)6)58(82)71(22)45(31-36(7)8)59(83)72(23)49(38(11)12)61(85)73(50)24;;/h25,27,33-46,48-51,75,86H,26,28-32H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78);1H3;/q2*-1;+2/b27-25+;;/t39-,40+,41-,42+,43+,44+,45+,46+,48+,49+,50+,51-;;/m1../s1.

What are the key properties of CID 147802787?

CID 147802787 has a molecular weight of 1416.50 g/mol, XLogP of 2.99, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 147802787 is sourced from PubChem (CID 147802787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).