CID 134145278

C42H71N2O5 — CID 134145278

IUPAC—
SMILESCc1c(C)c2c(c(C)c1OC(=O)CCC(=O)NC1CC(C)(C)N([O])C(C)(C)C1)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C42H71N2O5/c1-28(2)16-13-17-29(3)18-14-19-30(4)20-15-24-42(12)25-23-35-33(7)38(31(5)32(6)39(35)49-42)48-37(46)22-21-36(45)43-34-26-40(8,9)44(47)41(10,11)27-34/h28-30,34H,13-27H2,1-12H3,(H,43,45)/t29-,30-,42-/m1/s1
InChIKeyBZYWUIFLSKUFGK-YVKFVRAQSA-N
MW684.04 g/mol
LogP10.30
Rot. Bonds17

About CID 134145278

CID 134145278 (PubChem CID 134145278) has the molecular formula C42H71N2O5 and a molecular weight of 684.04 g/mol.

Molecular Properties

Compound NameCID 134145278
PubChem CID134145278
Molecular FormulaC42H71N2O5
Molecular Weight684.04 g/mol
Exact Mass683.54
IUPAC Name—
SMILESCc1c(C)c2c(c(C)c1OC(=O)CCC(=O)NC1CC(C)(C)N([O])C(C)(C)C1)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C42H71N2O5/c1-28(2)16-13-17-29(3)18-14-19-30(4)20-15-24-42(12)25-23-35-33(7)38(31(5)32(6)39(35)49-42)48-37(46)22-21-36(45)43-34-26-40(8,9)44(47)41(10,11)27-34/h28-30,34H,13-27H2,1-12H3,(H,43,45)/t29-,30-,42-/m1/s1
InChIKeyBZYWUIFLSKUFGK-YVKFVRAQSA-N
XLogP10.30
TPSA87.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.04
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanoate
CID 91392163
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 3-(3-hydroxyoxiran-2-yl)propanoate
CID 145081796
1-O-(2-methoxyethyl) 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate
CID 131976891
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dodecanoate
CID 163104889
4-oxo-4-[[2-oxo-2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethyl]amino]butanoic acid
CID 155629610
1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-O-(2,4,6-triiodophenyl) butanedioate
CID 71715415
[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472
[(2S)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate
CID 11376297
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-(5-azidopentylamino)-4-oxobutanoate
CID 121333064
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-(aminomethoxy)-5-methyl-4-oxohexanoate
CID 175621198
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-[2-hydroxyethyl-[3-[2-hydroxyethyl-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]propyl]amino]-4-oxobutanoate
CID 102372750
(3S)-2,5-dioxo-1-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypyrrolidine-3-sulfonic acid
CID 124745303

Frequently Asked Questions

What is the IUPAC name of CID 134145278?
The IUPAC name of CID 134145278 (CID 134145278) is not available.
What is the SMILES notation for CID 134145278?
The canonical SMILES for CID 134145278 is Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)NC1CC(C)(C)N([O])C(C)(C)C1)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.
What is the InChIKey of CID 134145278?
The InChIKey is BZYWUIFLSKUFGK-YVKFVRAQSA-N. The full InChI is InChI=1S/C42H71N2O5/c1-28(2)16-13-17-29(3)18-14-19-30(4)20-15-24-42(12)25-23-35-33(7)38(31(5)32(6)39(35)49-42)48-37(46)22-21-36(45)43-34-26-40(8,9)44(47)41(10,11)27-34/h28-30,34H,13-27H2,1-12H3,(H,43,45)/t29-,30-,42-/m1/s1.
What are the key properties of CID 134145278?
CID 134145278 has a molecular weight of 684.04 g/mol, XLogP of 10.30, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134145278 is sourced from PubChem (CID 134145278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).